(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C31H33Cl2N7O4 — CID 129141649

IUPAC(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESCC1CC=C(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N4CCCC4)C(=O)O)c3Cl)C2)C=C2C=CC=CN21
InChIInChI=1S/C31H33Cl2N7O4/c1-19-7-8-20(14-22-6-2-3-12-40(19)22)29(42)39-13-9-23-21(17-39)15-24(32)26(27(23)33)28(41)37-25(30(43)44)16-35-31(36-18-34)38-10-4-5-11-38/h2-3,6,8,12,14-15,19,25H,4-5,7,9-11,13,16-17H2,1H3,(H,35,36)(H,37,41)(H,43,44)/t19?,25-/m0/s1
InChIKeyILGNCAHRMWDSIU-BIAFCPFJSA-N
MW638.56 g/mol
LogP3.57
Rot. Bonds6

About (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 129141649) has the molecular formula C31H33Cl2N7O4 and a molecular weight of 638.56 g/mol. Its IUPAC name is (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID129141649
Molecular FormulaC31H33Cl2N7O4
Molecular Weight638.56 g/mol
Exact Mass637.20
IUPAC Name(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESCC1CC=C(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N4CCCC4)C(=O)O)c3Cl)C2)C=C2C=CC=CN21
InChIInChI=1S/C31H33Cl2N7O4/c1-19-7-8-20(14-22-6-2-3-12-40(19)22)29(42)39-13-9-23-21(17-39)15-24(32)26(27(23)33)28(41)37-25(30(43)44)16-35-31(36-18-34)38-10-4-5-11-38/h2-3,6,8,12,14-15,19,25H,4-5,7,9-11,13,16-17H2,1H3,(H,35,36)(H,37,41)(H,43,44)/t19?,25-/m0/s1
InChIKeyILGNCAHRMWDSIU-BIAFCPFJSA-N
XLogP3.57
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.56
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 129141649) is (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is CC1CC=C(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N4CCCC4)C(=O)O)c3Cl)C2)C=C2C=CC=CN21.
What is the InChIKey of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is ILGNCAHRMWDSIU-BIAFCPFJSA-N. The full InChI is InChI=1S/C31H33Cl2N7O4/c1-19-7-8-20(14-22-6-2-3-12-40(19)22)29(42)39-13-9-23-21(17-39)15-24(32)26(27(23)33)28(41)37-25(30(43)44)16-35-31(36-18-34)38-10-4-5-11-38/h2-3,6,8,12,14-15,19,25H,4-5,7,9-11,13,16-17H2,1H3,(H,35,36)(H,37,41)(H,43,44)/t19?,25-/m0/s1.
What are the key properties of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 638.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129141649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).