(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid

C30H30ClN3O7 — CID 66768549

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1OCC
InChIInChI=1S/C30H30ClN3O7/c1-3-40-24-14-13-18(15-25(24)41-4-2)22(16-26(35)36)32-30(39)33-27-28(37)20-10-6-8-12-23(20)34(29(27)38)17-19-9-5-7-11-21(19)31/h5-15,22,37H,3-4,16-17H2,1-2H3,(H,35,36)(H2,32,33,39)/t22-/m0/s1
InChIKeyAYMQYJNDSFFOPC-QFIPXVFZSA-N
MW580.04 g/mol
LogP5.54
Rot. Bonds11

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid (PubChem CID 66768549) has the molecular formula C30H30ClN3O7 and a molecular weight of 580.04 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
PubChem CID66768549
Molecular FormulaC30H30ClN3O7
Molecular Weight580.04 g/mol
Exact Mass579.18
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1OCC
InChIInChI=1S/C30H30ClN3O7/c1-3-40-24-14-13-18(15-25(24)41-4-2)22(16-26(35)36)32-30(39)33-27-28(37)20-10-6-8-12-23(20)34(29(27)38)17-19-9-5-7-11-21(19)31/h5-15,22,37H,3-4,16-17H2,1-2H3,(H,35,36)(H2,32,33,39)/t22-/m0/s1
InChIKeyAYMQYJNDSFFOPC-QFIPXVFZSA-N
XLogP5.54
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.04
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid (CID 66768549) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid is CCOc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1OCC.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?
The InChIKey is AYMQYJNDSFFOPC-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30ClN3O7/c1-3-40-24-14-13-18(15-25(24)41-4-2)22(16-26(35)36)32-30(39)33-27-28(37)20-10-6-8-12-23(20)34(29(27)38)17-19-9-5-7-11-21(19)31/h5-15,22,37H,3-4,16-17H2,1-2H3,(H,35,36)(H2,32,33,39)/t22-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid has a molecular weight of 580.04 g/mol, XLogP of 5.54, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).