(3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid

C27H31ClN4O5 — CID 68840372

IUPAC(3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid
SMILESCCN(CC)c1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)c(Cc3ccccc3Cl)[nH]c2=O)c1
InChIInChI=1S/C27H31ClN4O5/c1-4-32(5-2)19-11-8-10-18(13-19)22(15-23(33)34)30-27(37)31-24-25(35)16(3)21(29-26(24)36)14-17-9-6-7-12-20(17)28/h6-13,22H,4-5,14-15H2,1-3H3,(H,33,34)(H2,29,35,36)(H2,30,31,37)/t22-/m0/s1
InChIKeyBRUQSUMWEPULBI-QFIPXVFZSA-N
MW527.02 g/mol
LogP4.82
Rot. Bonds10

About (3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid

(3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid (PubChem CID 68840372) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is (3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid
PubChem CID68840372
Molecular FormulaC27H31ClN4O5
Molecular Weight527.02 g/mol
Exact Mass526.20
IUPAC Name(3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid
SMILESCCN(CC)c1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)c(Cc3ccccc3Cl)[nH]c2=O)c1
InChIInChI=1S/C27H31ClN4O5/c1-4-32(5-2)19-11-8-10-18(13-19)22(15-23(33)34)30-27(37)31-24-25(35)16(3)21(29-26(24)36)14-17-9-6-7-12-20(17)28/h6-13,22H,4-5,14-15H2,1-3H3,(H,33,34)(H2,29,35,36)(H2,30,31,37)/t22-/m0/s1
InChIKeyBRUQSUMWEPULBI-QFIPXVFZSA-N
XLogP4.82
TPSA134.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.02
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid (CID 68840372) is (3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid is CCN(CC)c1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)c(Cc3ccccc3Cl)[nH]c2=O)c1.
What is the InChIKey of (3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid?
The InChIKey is BRUQSUMWEPULBI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31ClN4O5/c1-4-32(5-2)19-11-8-10-18(13-19)22(15-23(33)34)30-27(37)31-24-25(35)16(3)21(29-26(24)36)14-17-9-6-7-12-20(17)28/h6-13,22H,4-5,14-15H2,1-3H3,(H,33,34)(H2,29,35,36)(H2,30,31,37)/t22-/m0/s1.
What are the key properties of (3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid?
(3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid has a molecular weight of 527.02 g/mol, XLogP of 4.82, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid is sourced from PubChem (CID 68840372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).