(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

C27H37ClN6O7 — CID 167089277

About (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide (PubChem CID 167089277) has the molecular formula C27H37ClN6O7 and a molecular weight of 593.08 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
• PubChem CID: 167089277
• Molecular Formula: C27H37ClN6O7
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.24
• IUPAC Name: (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
• SMILES: CC(C)[C@@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCl)cc1
• InChI: InChI=1S/C27H37ClN6O7/c1-17(2)24(33-21(35)11-14-41-15-13-34-22(36)9-10-23(34)37)26(39)32-20(4-3-12-30-27(29)40)25(38)31-19-7-5-18(16-28)6-8-19/h5-10,17,20,24H,3-4,11-16H2,1-2H3,(H,31,38)(H,32,39)(H,33,35)(H3,29,30,40)/t20-,24+/m0/s1
• InChIKey: QEPVGTDKOYYVGM-GBXCKJPGSA-N
• XLogP: 0.77
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	0.77
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide (CID 167089277) is (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide is CC(C)[C@@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCl)cc1.

What is the InChIKey of (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The InChIKey is QEPVGTDKOYYVGM-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H37ClN6O7/c1-17(2)24(33-21(35)11-14-41-15-13-34-22(36)9-10-23(34)37)26(39)32-20(4-3-12-30-27(29)40)25(38)31-19-7-5-18(16-28)6-8-19/h5-10,17,20,24H,3-4,11-16H2,1-2H3,(H,31,38)(H,32,39)(H,33,35)(H3,29,30,40)/t20-,24+/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide has a molecular weight of 593.08 g/mol, XLogP of 0.77, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide is sourced from PubChem (CID 167089277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).