Pentetreotide

Synopsis, Chemistry

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Also known as: Pentetreotide, 138661-02-6, Pentetreotide (jan/inn), Schembl1651014, Schembl23309836, 2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

Molecular Formula

C₆₃H₈₇N₁₃O₁₉S₂

Molecular Weight

1394.6 g/mol

InChI Key

CNLWNYCFDMAZCB-UHFFFAOYSA-N

1 2D Structure

Pentetreotide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2.1.2 InChI

InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)

2.1.3 InChI Key

CNLWNYCFDMAZCB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 111 In -pentetreotide

2. 111-indium-pentetreotide

3. In-111 Pentetreotide

4. Indium In 111 Pentetreotide

5. Indium Ln-111 Pentetreotide

6. Indium-pentetreotide

7. Octreoscan

8. Octreoscan 111

9. Pentetreotide

2.2.2 Depositor-Supplied Synonyms

1. Pentetreotide

2. 138661-02-6

3. Pentetreotide (jan/inn)

4. Schembl1651014

5. Schembl23309836

6. 2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic Acid

7. Ft-0701094

8. D01859

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₆₃H₈₇N₁₃O₁₉S₂
Molecular Weight	1394.6 g/mol
XLogP3	-9.4
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	34
Exact Mass	1393.56825994 g/mol
Monoisotopic Mass	1393.56825994 g/mol
Topological Polar Surface Area	545 Å²
Heavy Atom Count	97
Formal Charge	0
Complexity	2590
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1