[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate

C50H66N8O9 — CID 155517131

About [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate

[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate (PubChem CID 155517131) has the molecular formula C50H66N8O9 and a molecular weight of 923.13 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate
• PubChem CID: 155517131
• Molecular Formula: C50H66N8O9
• Molecular Weight: 923.13 g/mol
• Exact Mass: 922.50
• IUPAC Name: [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C50H66N8O9/c1-49(2,3)42(54-47(63)65-8)44(60)53-39(29-34-20-14-11-15-21-34)40(67-41(59)32-57(7)46(62)37(51)28-33-18-12-10-13-19-33)31-58(56-45(61)43(50(4,5)6)55-48(64)66-9)30-35-23-25-36(26-24-35)38-22-16-17-27-52-38/h10-27,37,39-40,42-43H,28-32,51H2,1-9H3,(H,53,60)(H,54,63)(H,55,64)(H,56,61)/t37-,39-,40-,42+,43+/m0/s1
• InChIKey: VXPIZJWFAYQVAD-LHRYPWKCSA-N
• XLogP: 4.79
• TPSA: 223.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.13
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate?

The IUPAC name of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate (CID 155517131) is [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate.

What is the SMILES notation for [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate?

The canonical SMILES for [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C.

What is the InChIKey of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate?

The InChIKey is VXPIZJWFAYQVAD-LHRYPWKCSA-N. The full InChI is InChI=1S/C50H66N8O9/c1-49(2,3)42(54-47(63)65-8)44(60)53-39(29-34-20-14-11-15-21-34)40(67-41(59)32-57(7)46(62)37(51)28-33-18-12-10-13-19-33)31-58(56-45(61)43(50(4,5)6)55-48(64)66-9)30-35-23-25-36(26-24-35)38-22-16-17-27-52-38/h10-27,37,39-40,42-43H,28-32,51H2,1-9H3,(H,53,60)(H,54,63)(H,55,64)(H,56,61)/t37-,39-,40-,42+,43+/m0/s1.

What are the key properties of [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate?

[(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate has a molecular weight of 923.13 g/mol, XLogP of 4.79, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-yl] 2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]acetate is sourced from PubChem (CID 155517131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).