(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C45H71N7O9 — CID 130235498

About (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 130235498) has the molecular formula C45H71N7O9 and a molecular weight of 854.10 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 130235498
• Molecular Formula: C45H71N7O9
• Molecular Weight: 854.10 g/mol
• Exact Mass: 853.53
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CCCCc1ccc(-c2ccc(CNCCC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)[C@@H](C)OCC(C)C)cc2)cc1
• InChI: InChI=1S/C45H71N7O9/c1-9-10-14-32-17-21-34(22-18-32)35-23-19-33(20-24-35)27-47-25-13-16-36(49-31(5)53)40(54)51-38(30(4)60-28-29(2)3)41(55)52-39(46)42(56)50-37(43(57)58)15-11-12-26-48-44(59)61-45(6,7)8/h17-24,29-30,36-39,47H,9-16,25-28,46H2,1-8H3,(H,48,59)(H,49,53)(H,50,56)(H,51,54)(H,52,55)(H,57,58)/t30-,36+,37+,38+,39-/m1/s1
• InChIKey: JBEKUDKXFICZST-XCCAXGSGSA-N
• XLogP: 4.28
• TPSA: 239.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.10
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 130235498) is (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CCCCc1ccc(-c2ccc(CNCCC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)[C@@H](C)OCC(C)C)cc2)cc1.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is JBEKUDKXFICZST-XCCAXGSGSA-N. The full InChI is InChI=1S/C45H71N7O9/c1-9-10-14-32-17-21-34(22-18-32)35-23-19-33(20-24-35)27-47-25-13-16-36(49-31(5)53)40(54)51-38(30(4)60-28-29(2)3)41(55)52-39(46)42(56)50-37(43(57)58)15-11-12-26-48-44(59)61-45(6,7)8/h17-24,29-30,36-39,47H,9-16,25-28,46H2,1-8H3,(H,48,59)(H,49,53)(H,50,56)(H,51,54)(H,52,55)(H,57,58)/t30-,36+,37+,38+,39-/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 854.10 g/mol, XLogP of 4.28, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-5-[[4-(4-butylphenyl)phenyl]methylamino]pentanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]-2-aminoacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 130235498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).