2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid

C44H67N7O10 — CID 130235472

About 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid

2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid (PubChem CID 130235472) has the molecular formula C44H67N7O10 and a molecular weight of 854.06 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid
• PubChem CID: 130235472
• Molecular Formula: C44H67N7O10
• Molecular Weight: 854.06 g/mol
• Exact Mass: 853.49
• IUPAC Name: 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@H](C(=O)N[C@@H](N)C(=O)NC(CC(=O)NC)C(=O)O)[C@@H](C)OCC(C)C)cc2)cc1
• InChI: InChI=1S/C44H67N7O10/c1-10-11-14-29-16-18-30(19-17-29)31-20-22-32(23-21-31)38(53)48-33(15-12-13-24-47-43(59)61-44(5,6)7)41(56)51(9)36(28(4)60-26-27(2)3)39(54)50-37(45)40(55)49-34(42(57)58)25-35(52)46-8/h16-23,27-28,33-34,36-37H,10-15,24-26,45H2,1-9H3,(H,46,52)(H,47,59)(H,48,53)(H,49,55)(H,50,54)(H,57,58)/t28-,33+,34?,36+,37-/m1/s1
• InChIKey: QGXHFRUYUJOUFV-UDZGQELFSA-N
• XLogP: 3.48
• TPSA: 247.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.06
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	7
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 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid?

The IUPAC name of 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid (CID 130235472) is 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid.

What is the SMILES notation for 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid?

The canonical SMILES for 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@H](C(=O)N[C@@H](N)C(=O)NC(CC(=O)NC)C(=O)O)[C@@H](C)OCC(C)C)cc2)cc1.

What is the InChIKey of 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid?

The InChIKey is QGXHFRUYUJOUFV-UDZGQELFSA-N. The full InChI is InChI=1S/C44H67N7O10/c1-10-11-14-29-16-18-30(19-17-29)31-20-22-32(23-21-31)38(53)48-33(15-12-13-24-47-43(59)61-44(5,6)7)41(56)51(9)36(28(4)60-26-27(2)3)39(54)50-37(45)40(55)49-34(42(57)58)25-35(52)46-8/h16-23,27-28,33-34,36-37H,10-15,24-26,45H2,1-9H3,(H,46,52)(H,47,59)(H,48,53)(H,49,55)(H,50,54)(H,57,58)/t28-,33+,34?,36+,37-/m1/s1.

What are the key properties of 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid?

2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 854.06 g/mol, XLogP of 3.48, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-amino-2-[[(2S,3R)-2-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 130235472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).