[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate

C36H57N5O7 — CID 123332107

About [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate

[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate (PubChem CID 123332107) has the molecular formula C36H57N5O7 and a molecular weight of 671.88 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
• PubChem CID: 123332107
• Molecular Formula: C36H57N5O7
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.43
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C23CCC2(CC(C)(C)OCCC(C)C)CC3)C(C)C)cc1
• InChI: InChI=1S/C36H57N5O7/c1-23(2)14-20-48-34(6,7)22-35-15-17-36(35,18-16-35)32(45)41-29(24(3)4)31(44)40-28(9-8-19-38-33(37)46)30(43)39-27-12-10-26(11-13-27)21-47-25(5)42/h10-13,23-24,28-29H,8-9,14-22H2,1-7H3,(H,39,43)(H,40,44)(H,41,45)(H3,37,38,46)
• InChIKey: XNYLCOUXXXULAZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 177.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate (CID 123332107) is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C23CCC2(CC(C)(C)OCCC(C)C)CC3)C(C)C)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The InChIKey is XNYLCOUXXXULAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N5O7/c1-23(2)14-20-48-34(6,7)22-35-15-17-36(35,18-16-35)32(45)41-29(24(3)4)31(44)40-28(9-8-19-38-33(37)46)30(43)39-27-12-10-26(11-13-27)21-47-25(5)42/h10-13,23-24,28-29H,8-9,14-22H2,1-7H3,(H,39,43)(H,40,44)(H,41,45)(H3,37,38,46).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate has a molecular weight of 671.88 g/mol, XLogP of 4.55, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 123332107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).