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

C33H46N6O10 — CID 146555536

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

(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (PubChem CID 146555536) has the molecular formula C33H46N6O10 and a molecular weight of 686.76 g/mol. Its IUPAC name is (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
• PubChem CID: 146555536
• Molecular Formula: C33H46N6O10
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.33
• IUPAC Name: (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
• SMILES: CCC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C33H46N6O10/c1-4-33(2,3)31(47)49-20-21-11-13-22(14-12-21)36-29(45)23(9-8-17-35-32(34)48)38-30(46)24(19-28(43)44)37-25(40)10-6-5-7-18-39-26(41)15-16-27(39)42/h11-16,23-24H,4-10,17-20H2,1-3H3,(H,36,45)(H,37,40)(H,38,46)(H,43,44)(H3,34,35,48)/t23-,24-/m0/s1
• InChIKey: DKHOCXYKIBEHPQ-ZEQRLZLVSA-N
• XLogP: 1.48
• TPSA: 243.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (CID 146555536) is (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is CCC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

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

The InChIKey is DKHOCXYKIBEHPQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C33H46N6O10/c1-4-33(2,3)31(47)49-20-21-11-13-22(14-12-21)36-29(45)23(9-8-17-35-32(34)48)38-30(46)24(19-28(43)44)37-25(40)10-6-5-7-18-39-26(41)15-16-27(39)42/h11-16,23-24H,4-10,17-20H2,1-3H3,(H,36,45)(H,37,40)(H,38,46)(H,43,44)(H3,34,35,48)/t23-,24-/m0/s1.

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

(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid has a molecular weight of 686.76 g/mol, XLogP of 1.48, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 146555536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).