(2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C25H35N5O4S — CID 10413692

IUPAC(2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NCCc1cnc[nH]1)C(C)C)C(=O)O
InChIInChI=1S/C25H35N5O4S/c1-16(2)22(27-10-8-19-13-26-15-28-19)24(32)30-14-18-7-5-4-6-17(18)12-21(30)23(31)29-20(25(33)34)9-11-35-3/h4-7,13,15-16,20-22,27H,8-12,14H2,1-3H3,(H,26,28)(H,29,31)(H,33,34)/t20-,21-,22-/m0/s1
InChIKeyRDECPKAPXFKZRQ-FKBYEOEOSA-N
MW501.65 g/mol
LogP1.84
Rot. Bonds12

About (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10413692) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10413692
Molecular FormulaC25H35N5O4S
Molecular Weight501.65 g/mol
Exact Mass501.24
IUPAC Name(2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NCCc1cnc[nH]1)C(C)C)C(=O)O
InChIInChI=1S/C25H35N5O4S/c1-16(2)22(27-10-8-19-13-26-15-28-19)24(32)30-14-18-7-5-4-6-17(18)12-21(30)23(31)29-20(25(33)34)9-11-35-3/h4-7,13,15-16,20-22,27H,8-12,14H2,1-3H3,(H,26,28)(H,29,31)(H,33,34)/t20-,21-,22-/m0/s1
InChIKeyRDECPKAPXFKZRQ-FKBYEOEOSA-N
XLogP1.84
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

Ggti-2418
CID 11539477
Neurokinin B
CID 5311312
(2S)-2-[(4-{[(1H-imidazol-4-ylmethyl)amino]methyl}-2-(2-methylphenyl)phenyl)formamido]-4-(methylsulfanyl)butanoic acid
CID 9981319
H-Cys(1)-Arg-Pro-Arg-Leu-Cys(1)-His-Lys-Gly-Pro-Met-Pro-Phe-OH
CID 134828250
[MePhe7]-Neurokinin B
CID 10102903
(S)-2-[2-({(S)-3-Methyl-2-[2-(3-naphthalen-2-ylmethyl-3H-imidazol-4-yl)-acetylamino]-pentyl}-naphthalen-1-ylmethyl-amino)-acetylamino]-4-methylsulfanyl-butyric acid
CID 44341781
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375291
(2S)-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375314
Ac-His-Arg-D-Phe(4-I)-Tic-NH2
CID 132180597
Ac-His-Arg-D-Phe(4-I)-D-Tic-NH2
CID 132180653
(3S,6S,9S,12S,20R,23S)-12-[[(2S)-2-acetamidohexanoyl]amino]-6-benzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,22-hexaoxo-25-thia-1,4,7,10,15,21-hexazabicyclo[21.4.0]heptacosane-20-carboxamide
CID 44325927
(S)-2-{2-[((S)-2-{2-[3-((E)-3,7-Dimethyl-octa-2,6-dienyl)-3H-imidazol-4-yl]-acetylamino}-3-methyl-pentyl)-naphthalen-1-ylmethyl-amino]-acetylamino}-4-methylsulfanyl-butyric acid
CID 44341773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 10413692) is (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NCCc1cnc[nH]1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RDECPKAPXFKZRQ-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-16(2)22(27-10-8-19-13-26-15-28-19)24(32)30-14-18-7-5-4-6-17(18)12-21(30)23(31)29-20(25(33)34)9-11-35-3/h4-7,13,15-16,20-22,27H,8-12,14H2,1-3H3,(H,26,28)(H,29,31)(H,33,34)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 501.65 g/mol, XLogP of 1.84, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-[(2S)-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10413692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).