(2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide

C29H38N4O8 — CID 159793612

About (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide

(2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide (PubChem CID 159793612) has the molecular formula C29H38N4O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide
• PubChem CID: 159793612
• Molecular Formula: C29H38N4O8
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.27
• IUPAC Name: (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide
• SMILES: C[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C29H38N4O8/c1-18(14-23(35)6-4-3-5-13-33-26(38)11-12-27(33)39)28(40)31-19(2)24(36)15-21(16-25(30)37)29(41)32-22-9-7-20(17-34)8-10-22/h7-12,18-19,21,34H,3-6,13-17H2,1-2H3,(H2,30,37)(H,31,40)(H,32,41)/t18-,19+,21+/m1/s1
• InChIKey: CSAWZXMAISWQSL-DYXWJJEUSA-N
• XLogP: 1.15
• TPSA: 193.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide?

The IUPAC name of (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide (CID 159793612) is (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide.

What is the SMILES notation for (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide?

The canonical SMILES for (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide is C[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide?

The InChIKey is CSAWZXMAISWQSL-DYXWJJEUSA-N. The full InChI is InChI=1S/C29H38N4O8/c1-18(14-23(35)6-4-3-5-13-33-26(38)11-12-27(33)39)28(40)31-19(2)24(36)15-21(16-25(30)37)29(41)32-22-9-7-20(17-34)8-10-22/h7-12,18-19,21,34H,3-6,13-17H2,1-2H3,(H2,30,37)(H,31,40)(H,32,41)/t18-,19+,21+/m1/s1.

What are the key properties of (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide?

(2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide has a molecular weight of 570.64 g/mol, XLogP of 1.15, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxononanoyl]amino]-2-oxobutyl]-N-[4-(hydroxymethyl)phenyl]butanediamide is sourced from PubChem (CID 159793612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).