(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid

C25H26ClN3O7 — CID 66768115

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)cc(OC)c1OC
InChIInChI=1S/C25H26ClN3O7/c1-34-20-11-16(12-21(35-2)23(20)36-3)19(13-22(30)31)28-25(33)27-18-9-6-10-29(24(18)32)14-15-7-4-5-8-17(15)26/h4-12,19H,13-14H2,1-3H3,(H,30,31)(H2,27,28,33)/t19-/m0/s1
InChIKeyMVQHVLWDDABXAU-IBGZPJMESA-N
MW515.95 g/mol
LogP3.91
Rot. Bonds10

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 66768115) has the molecular formula C25H26ClN3O7 and a molecular weight of 515.95 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
PubChem CID66768115
Molecular FormulaC25H26ClN3O7
Molecular Weight515.95 g/mol
Exact Mass515.15
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)cc(OC)c1OC
InChIInChI=1S/C25H26ClN3O7/c1-34-20-11-16(12-21(35-2)23(20)36-3)19(13-22(30)31)28-25(33)27-18-9-6-10-29(24(18)32)14-15-7-4-5-8-17(15)26/h4-12,19H,13-14H2,1-3H3,(H,30,31)(H2,27,28,33)/t19-/m0/s1
InChIKeyMVQHVLWDDABXAU-IBGZPJMESA-N
XLogP3.91
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid (CID 66768115) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid is COc1cc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)cc(OC)c1OC.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is MVQHVLWDDABXAU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClN3O7/c1-34-20-11-16(12-21(35-2)23(20)36-3)19(13-22(30)31)28-25(33)27-18-9-6-10-29(24(18)32)14-15-7-4-5-8-17(15)26/h4-12,19H,13-14H2,1-3H3,(H,30,31)(H2,27,28,33)/t19-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 515.95 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).