(E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide

C29H41ClN6O6 — CID 139540968

About (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide

(E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide (PubChem CID 139540968) has the molecular formula C29H41ClN6O6 and a molecular weight of 605.14 g/mol. Its IUPAC name is (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide.

Molecular Properties

• Compound Name: (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide
• PubChem CID: 139540968
• Molecular Formula: C29H41ClN6O6
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.28
• IUPAC Name: (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)NC(/C=C/CCNC(N)=O)C(=O)Nc1ccc(CCl)cc1
• InChI: InChI=1S/C29H41ClN6O6/c1-19(2)26(35-23(37)9-4-3-7-17-36-24(38)14-15-25(36)39)28(41)34-22(8-5-6-16-32-29(31)42)27(40)33-21-12-10-20(18-30)11-13-21/h5,8,10-15,19,22,24,26,38H,3-4,6-7,9,16-18H2,1-2H3,(H,33,40)(H,34,41)(H,35,37)(H3,31,32,42)/b8-5+/t22?,24?,26-/m0/s1
• InChIKey: DUMRRPYJDXCITG-LPAPWYGYSA-N
• XLogP: 1.88
• TPSA: 182.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide?

The IUPAC name of (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide (CID 139540968) is (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide.

What is the SMILES notation for (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide?

The canonical SMILES for (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)NC(/C=C/CCNC(N)=O)C(=O)Nc1ccc(CCl)cc1.

What is the InChIKey of (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide?

The InChIKey is DUMRRPYJDXCITG-LPAPWYGYSA-N. The full InChI is InChI=1S/C29H41ClN6O6/c1-19(2)26(35-23(37)9-4-3-7-17-36-24(38)14-15-25(36)39)28(41)34-22(8-5-6-16-32-29(31)42)27(40)33-21-12-10-20(18-30)11-13-21/h5,8,10-15,19,22,24,26,38H,3-4,6-7,9,16-18H2,1-2H3,(H,33,40)(H,34,41)(H,35,37)(H3,31,32,42)/b8-5+/t22?,24?,26-/m0/s1.

What are the key properties of (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide?

(E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide has a molecular weight of 605.14 g/mol, XLogP of 1.88, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hex-3-enamide is sourced from PubChem (CID 139540968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).