N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide

C29H23ClN4O5 — CID 134147472

IUPACN-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cc2cc(Cl)ccc2[nH]c1=O)c1ccc2[nH]c(=O)cc(O)c2c1
InChIInChI=1S/C29H23ClN4O5/c30-20-7-9-22-18(12-20)11-19(28(38)33-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-27(37)17-6-8-23-21(13-17)25(35)14-26(36)32-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,33,38)(H,34,37)(H2,32,35,36)/t24-/m0/s1
InChIKeyBSRPLXVHPDBNDY-DEOSSOPVSA-N
MW542.98 g/mol
LogP3.39
Rot. Bonds7

About N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide

N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide (PubChem CID 134147472) has the molecular formula C29H23ClN4O5 and a molecular weight of 542.98 g/mol. Its IUPAC name is N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
PubChem CID134147472
Molecular FormulaC29H23ClN4O5
Molecular Weight542.98 g/mol
Exact Mass542.14
IUPAC NameN-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cc2cc(Cl)ccc2[nH]c1=O)c1ccc2[nH]c(=O)cc(O)c2c1
InChIInChI=1S/C29H23ClN4O5/c30-20-7-9-22-18(12-20)11-19(28(38)33-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-27(37)17-6-8-23-21(13-17)25(35)14-26(36)32-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,33,38)(H,34,37)(H2,32,35,36)/t24-/m0/s1
InChIKeyBSRPLXVHPDBNDY-DEOSSOPVSA-N
XLogP3.39
TPSA144.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.98
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
CID 139033527
N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
CID 118472089
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462
4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
CID 41129627
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
potassium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174621990
4-chloro-N-[1-oxo-3-phenyl-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-yl]benzamide
CID 46520850
(2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid
CID 41111925
magnesium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174143379
5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 71540036
(2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
CID 40899869
S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
CID 118035487

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
The IUPAC name of N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide (CID 134147472) is N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cc2cc(Cl)ccc2[nH]c1=O)c1ccc2[nH]c(=O)cc(O)c2c1.
What is the InChIKey of N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
The InChIKey is BSRPLXVHPDBNDY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H23ClN4O5/c30-20-7-9-22-18(12-20)11-19(28(38)33-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-27(37)17-6-8-23-21(13-17)25(35)14-26(36)32-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,33,38)(H,34,37)(H2,32,35,36)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide?
N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide has a molecular weight of 542.98 g/mol, XLogP of 3.39, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide is sourced from PubChem (CID 134147472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).