4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C40H42ClFN6O8 — CID 139550664

IUPAC4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESNCCCC[C@H](NC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1)C(=O)O
InChIInChI=1S/C40H42ClFN6O8/c41-30-8-4-7-29(35(30)42)32-21-33(56-46-32)38(51)48-20-16-27-26(5-3-6-28(27)36(48)37(50)44-25-12-10-24(11-13-25)39(52)53)23-14-18-47(19-15-23)22-34(49)45-31(40(54)55)9-1-2-17-43/h3-8,10-14,31,33,36H,1-2,9,15-22,43H2,(H,44,50)(H,45,49)(H,52,53)(H,54,55)/t31-,33?,36?/m0/s1
InChIKeyKHDABQVNWICIRV-XGSHMPKTSA-N
MW789.26 g/mol
LogP4.22
Rot. Bonds14

About 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 139550664) has the molecular formula C40H42ClFN6O8 and a molecular weight of 789.26 g/mol. Its IUPAC name is 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID139550664
Molecular FormulaC40H42ClFN6O8
Molecular Weight789.26 g/mol
Exact Mass788.27
IUPAC Name4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESNCCCC[C@H](NC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1)C(=O)O
InChIInChI=1S/C40H42ClFN6O8/c41-30-8-4-7-29(35(30)42)32-21-33(56-46-32)38(51)48-20-16-27-26(5-3-6-28(27)36(48)37(50)44-25-12-10-24(11-13-25)39(52)53)23-14-18-47(19-15-23)22-34(49)45-31(40(54)55)9-1-2-17-43/h3-8,10-14,31,33,36H,1-2,9,15-22,43H2,(H,44,50)(H,45,49)(H,52,53)(H,54,55)/t31-,33?,36?/m0/s1
InChIKeyKHDABQVNWICIRV-XGSHMPKTSA-N
XLogP4.22
TPSA203.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.26
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 139550664) is 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is NCCCC[C@H](NC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1)C(=O)O.
What is the InChIKey of 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is KHDABQVNWICIRV-XGSHMPKTSA-N. The full InChI is InChI=1S/C40H42ClFN6O8/c41-30-8-4-7-29(35(30)42)32-21-33(56-46-32)38(51)48-20-16-27-26(5-3-6-28(27)36(48)37(50)44-25-12-10-24(11-13-25)39(52)53)23-14-18-47(19-15-23)22-34(49)45-31(40(54)55)9-1-2-17-43/h3-8,10-14,31,33,36H,1-2,9,15-22,43H2,(H,44,50)(H,45,49)(H,52,53)(H,54,55)/t31-,33?,36?/m0/s1.
What are the key properties of 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 789.26 g/mol, XLogP of 4.22, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-[2-[[(1S)-5-amino-1-carboxypentyl]amino]-2-oxoethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 139550664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).