AM025576

Synopsis, Chemistry

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Also known as: Neurotensin, 64088-62-6, 39379-15-2, (d-tyr11)-neurotensin, Mfcd00076685, Ls-15540

Molecular Formula

C₇₈H₁₂₁N₂₁O₂₀

Molecular Weight

1672.9 g/mol

InChI Key

PCJGZPGTCUMMOT-UHFFFAOYSA-N

A biologically active tridecapeptide isolated from the hypothalamus. It has been shown to induce hypotension in the rat, to stimulate contraction of guinea pig ileum and rat uterus, and to cause relaxation of rat duodenum. There is also evidence that it acts as both a peripheral and a central nervous system neurotransmitter.

1 2D Structure

AM025576

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-[[2-[[1-[2-[[2-[[1-[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)

2.1.3 InChI Key

PCJGZPGTCUMMOT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Neurotensin

2.2.2 Depositor-Supplied Synonyms

1. Neurotensin

2. 64088-62-6

3. 39379-15-2

4. (d-tyr11)-neurotensin

5. Mfcd00076685

6. Ls-15540

7. L024105

8. Q419576

9. Pyr-leu-tyr-glu-asn-lys-pro-arg-arg-pro-d-tyr-ile-leu-oh

10. (d-tyr11)-neurotensin (h-dl-pyr-dl-leu-dl-tyr-dl-glu-dl-asn-dl-lys-dl-pro-dl-arg-dl-arg-dl-pro-dl-tyr-dl-xiile-dl-leu-oh)

2.3 Create Date

2008-12-10

3 Chemical and Physical Properties

Molecular Formula	C₇₈H₁₂₁N₂₁O₂₀
Molecular Weight	1672.9 g/mol
XLogP3	-3.7
Hydrogen Bond Donor Count	21
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	50
Exact Mass	1671.90967533 g/mol
Monoisotopic Mass	1671.90967533 g/mol
Topological Polar Surface Area	674 Å²
Heavy Atom Count	119
Formal Charge	0
Complexity	3530
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	14
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1