(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid

C30H36ClN3O8 — CID 66768582

About (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid

(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid (PubChem CID 66768582) has the molecular formula C30H36ClN3O8 and a molecular weight of 602.08 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
• PubChem CID: 66768582
• Molecular Formula: C30H36ClN3O8
• Molecular Weight: 602.08 g/mol
• Exact Mass: 601.22
• IUPAC Name: (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
• SMILES: CCCc1cn(Cc2c(Cl)cccc2OC)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OCC)c(OCC)c2)c1O
• InChI: InChI=1S/C30H36ClN3O8/c1-5-9-19-16-34(17-20-21(31)10-8-11-23(20)40-4)29(38)27(28(19)37)33-30(39)32-22(15-26(35)36)18-12-13-24(41-6-2)25(14-18)42-7-3/h8,10-14,16,22,37H,5-7,9,15,17H2,1-4H3,(H,35,36)(H2,32,33,39)/t22-/m0/s1
• InChIKey: GXYPUGWFPFBUQD-QFIPXVFZSA-N
• XLogP: 5.35
• TPSA: 148.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.08
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid (CID 66768582) is (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid is CCCc1cn(Cc2c(Cl)cccc2OC)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccc(OCC)c(OCC)c2)c1O.

What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?

The InChIKey is GXYPUGWFPFBUQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36ClN3O8/c1-5-9-19-16-34(17-20-21(31)10-8-11-23(20)40-4)29(38)27(28(19)37)33-30(39)32-22(15-26(35)36)18-12-13-24(41-6-2)25(14-18)42-7-3/h8,10-14,16,22,37H,5-7,9,15,17H2,1-4H3,(H,35,36)(H2,32,33,39)/t22-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid?

(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid has a molecular weight of 602.08 g/mol, XLogP of 5.35, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid is sourced from PubChem (CID 66768582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).