4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid

C23H35N5O8 — CID 146181329

About 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid

4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (PubChem CID 146181329) has the molecular formula C23H35N5O8 and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
• PubChem CID: 146181329
• Molecular Formula: C23H35N5O8
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.25
• IUPAC Name: 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
• SMILES: CC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C23H35N5O8/c1-14(2)21(34)15(7-6-11-25-23(24)36)27-22(35)16(13-20(32)33)26-17(29)8-4-3-5-12-28-18(30)9-10-19(28)31/h9-10,14-16H,3-8,11-13H2,1-2H3,(H,26,29)(H,27,35)(H,32,33)(H3,24,25,36)/t15-,16?/m0/s1
• InChIKey: KEDLSNQYTVIHHP-VYRBHSGPSA-N
• XLogP: -0.41
• TPSA: 205.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (CID 146181329) is 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is CC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?

The InChIKey is KEDLSNQYTVIHHP-VYRBHSGPSA-N. The full InChI is InChI=1S/C23H35N5O8/c1-14(2)21(34)15(7-6-11-25-23(24)36)27-22(35)16(13-20(32)33)26-17(29)8-4-3-5-12-28-18(30)9-10-19(28)31/h9-10,14-16H,3-8,11-13H2,1-2H3,(H,26,29)(H,27,35)(H,32,33)(H3,24,25,36)/t15-,16?/m0/s1.

What are the key properties of 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?

4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid has a molecular weight of 509.56 g/mol, XLogP of -0.41, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 146181329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).