Certepetide

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Also known as: Certepetide [inn], Unii-7pf4546t2p, 7pf4546t2p, 2580154-02-3, L-cysteinamide, n-acetyl-l-cysteinyl-l-arginylglycyl-l-alpha-aspartyl-l-lysylglycyl-l-prolyl-l-alpha-aspartyl-, cyclic (1->9)-disulfide, S1,s9-cyclo(n-acetyl-l-cysteinyl-l-arginylglycyl-l-alpha-aspartyl-l-lysylglycyl-l-prolyl-l-alpha-aspartyl-l-cysteinamide)

Molecular Formula

C₃₇H₆₀N₁₄O₁₄S₂

Molecular Weight

989.1 g/mol

InChI Key

YPHPUVJQSYACEN-HUVRVWIJSA-N

1 2D Structure

Certepetide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(6S,9S,15S,18R,23R,26S,29S)-18-acetamido-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid

2.1.2 InChI

InChI=1S/C37H60N14O14S2/c1-18(52)45-24-17-67-66-16-23(30(39)59)50-34(63)22(13-29(57)58)49-36(65)25-8-5-11-51(25)27(54)15-44-32(61)19(6-2-3-9-38)47-33(62)21(12-28(55)56)46-26(53)14-43-31(60)20(48-35(24)64)7-4-10-42-37(40)41/h19-25H,2-17,38H2,1H3,(H2,39,59)(H,43,60)(H,44,61)(H,45,52)(H,46,53)(H,47,62)(H,48,64)(H,49,65)(H,50,63)(H,55,56)(H,57,58)(H4,40,41,42)/t19-,20-,21-,22-,23-,24-,25-/m0/s1

2.1.3 InChI Key

YPHPUVJQSYACEN-HUVRVWIJSA-N

2.1.4 Canonical SMILES

CC(=O)NC1CSSCC(NC(=O)C(NC(=O)C2CCCN2C(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)CCCN=C(N)N)CC(=O)O)CCCCN)CC(=O)O)C(=O)N

2.1.5 Isomeric SMILES

CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC(=O)O)CCCCN)CC(=O)O)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Certepetide [inn]

2. Unii-7pf4546t2p

3. 7pf4546t2p

4. 2580154-02-3

5. L-cysteinamide, N-acetyl-l-cysteinyl-l-arginylglycyl-l-alpha-aspartyl-l-lysylglycyl-l-prolyl-l-alpha-aspartyl-, Cyclic (1->9)-disulfide

6. S1,s9-cyclo(n-acetyl-l-cysteinyl-l-arginylglycyl-l-alpha-aspartyl-l-lysylglycyl-l-prolyl-l-alpha-aspartyl-l-cysteinamide)

7. Cend-1;irgd

8. Hy-p3448

9. Cs-0542311

2.3 Create Date

2022-09-05

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₆₀N₁₄O₁₄S₂
Molecular Weight	989.1 g/mol
XLogP3	-9.4
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	14
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	512
Heavy Atom Count	67
Formal Charge	0
Complexity	1870
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1