(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid

C31H30Cl2N4O7 — CID 123709665

IUPAC(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid
SMILESN#CC/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)C1C[C@@H](O)C[C@@H](O)C1
InChIInChI=1S/C31H30Cl2N4O7/c32-22-11-18-15-37(30(41)26-12-16-3-1-2-4-25(16)44-26)8-6-21(18)28(33)27(22)29(40)36-24(31(42)43)14-35-23(5-7-34)17-9-19(38)13-20(39)10-17/h1-4,11-12,17,19-20,24,38-39H,5-6,8-10,13-15H2,(H,36,40)(H,42,43)/b35-23+/t17?,19-,20+,24-/m0/s1
InChIKeyNPHLTPQBDNWMIL-RLOIYAPASA-N
MW641.51 g/mol
LogP4.00
Rot. Bonds8

About (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid

(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid (PubChem CID 123709665) has the molecular formula C31H30Cl2N4O7 and a molecular weight of 641.51 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid
PubChem CID123709665
Molecular FormulaC31H30Cl2N4O7
Molecular Weight641.51 g/mol
Exact Mass640.15
IUPAC Name(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid
SMILESN#CC/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)C1C[C@@H](O)C[C@@H](O)C1
InChIInChI=1S/C31H30Cl2N4O7/c32-22-11-18-15-37(30(41)26-12-16-3-1-2-4-25(16)44-26)8-6-21(18)28(33)27(22)29(40)36-24(31(42)43)14-35-23(5-7-34)17-9-19(38)13-20(39)10-17/h1-4,11-12,17,19-20,24,38-39H,5-6,8-10,13-15H2,(H,36,40)(H,42,43)/b35-23+/t17?,19-,20+,24-/m0/s1
InChIKeyNPHLTPQBDNWMIL-RLOIYAPASA-N
XLogP4.00
TPSA176.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.51
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid (CID 123709665) is (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid is N#CC/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)C1C[C@@H](O)C[C@@H](O)C1.
What is the InChIKey of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid?
The InChIKey is NPHLTPQBDNWMIL-RLOIYAPASA-N. The full InChI is InChI=1S/C31H30Cl2N4O7/c32-22-11-18-15-37(30(41)26-12-16-3-1-2-4-25(16)44-26)8-6-21(18)28(33)27(22)29(40)36-24(31(42)43)14-35-23(5-7-34)17-9-19(38)13-20(39)10-17/h1-4,11-12,17,19-20,24,38-39H,5-6,8-10,13-15H2,(H,36,40)(H,42,43)/b35-23+/t17?,19-,20+,24-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid?
(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid has a molecular weight of 641.51 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[2-cyano-1-[(3R,5S)-3,5-dihydroxycyclohexyl]ethylidene]amino]propanoic acid is sourced from PubChem (CID 123709665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).