(3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid

C47H42N6O11 — CID 162146473

IUPAC(3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
SMILESN#Cc1nc(C(=O)NCC2(CC(=O)O)CCCCC2)c(O)c2ccc(Oc3ccccc3)cc12.N#Cc1nc(C(=O)NC[C@@H](O)CC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C26H25N3O5.C21H17N3O6/c27-15-21-20-13-18(34-17-7-3-1-4-8-17)9-10-19(20)24(32)23(29-21)25(33)28-16-26(14-22(30)31)11-5-2-6-12-26;22-10-17-16-9-14(30-13-4-2-1-3-5-13)6-7-15(16)20(28)19(24-17)21(29)23-11-12(25)8-18(26)27/h1,3-4,7-10,13,32H,2,5-6,11-12,14,16H2,(H,28,33)(H,30,31);1-7,9,12,25,28H,8,11H2,(H,23,29)(H,26,27)/t;12-/m.0/s1
InChIKeyZKPUVONHJHBWEE-WKEFIFSLSA-N
MW866.88 g/mol
LogP6.93
Rot. Bonds14

About (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid

(3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid (PubChem CID 162146473) has the molecular formula C47H42N6O11 and a molecular weight of 866.88 g/mol. Its IUPAC name is (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name(3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
PubChem CID162146473
Molecular FormulaC47H42N6O11
Molecular Weight866.88 g/mol
Exact Mass866.29
IUPAC Name(3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
SMILESN#Cc1nc(C(=O)NCC2(CC(=O)O)CCCCC2)c(O)c2ccc(Oc3ccccc3)cc12.N#Cc1nc(C(=O)NC[C@@H](O)CC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C26H25N3O5.C21H17N3O6/c27-15-21-20-13-18(34-17-7-3-1-4-8-17)9-10-19(20)24(32)23(29-21)25(33)28-16-26(14-22(30)31)11-5-2-6-12-26;22-10-17-16-9-14(30-13-4-2-1-3-5-13)6-7-15(16)20(28)19(24-17)21(29)23-11-12(25)8-18(26)27/h1,3-4,7-10,13,32H,2,5-6,11-12,14,16H2,(H,28,33)(H,30,31);1-7,9,12,25,28H,8,11H2,(H,23,29)(H,26,27)/t;12-/m.0/s1
InChIKeyZKPUVONHJHBWEE-WKEFIFSLSA-N
XLogP6.93
TPSA285.31 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500866.88
LogP ≤ 56.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid (CID 162146473) is (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid is N#Cc1nc(C(=O)NCC2(CC(=O)O)CCCCC2)c(O)c2ccc(Oc3ccccc3)cc12.N#Cc1nc(C(=O)NC[C@@H](O)CC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid?
The InChIKey is ZKPUVONHJHBWEE-WKEFIFSLSA-N. The full InChI is InChI=1S/C26H25N3O5.C21H17N3O6/c27-15-21-20-13-18(34-17-7-3-1-4-8-17)9-10-19(20)24(32)23(29-21)25(33)28-16-26(14-22(30)31)11-5-2-6-12-26;22-10-17-16-9-14(30-13-4-2-1-3-5-13)6-7-15(16)20(28)19(24-17)21(29)23-11-12(25)8-18(26)27/h1,3-4,7-10,13,32H,2,5-6,11-12,14,16H2,(H,28,33)(H,30,31);1-7,9,12,25,28H,8,11H2,(H,23,29)(H,26,27)/t;12-/m.0/s1.
What are the key properties of (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid?
(3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid has a molecular weight of 866.88 g/mol, XLogP of 6.93, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 162146473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).