[(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-(methylamino)acetate

C41H57N7O8 — CID 155546173

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-(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-(methylamino)acetate (PubChem CID 155546173) has the molecular formula C41H57N7O8 and a molecular weight of 775.95 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-(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-(methylamino)acetate
• PubChem CID: 155546173
• Molecular Formula: C41H57N7O8
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.43
• 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-(methylamino)acetate
• SMILES: CNCC(=O)O[C@@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
• InChI: InChI=1S/C41H57N7O8/c1-40(2,3)34(45-38(52)54-8)36(50)44-31(23-27-15-11-10-12-16-27)32(56-33(49)24-42-7)26-48(47-37(51)35(41(4,5)6)46-39(53)55-9)25-28-18-20-29(21-19-28)30-17-13-14-22-43-30/h10-22,31-32,34-35,42H,23-26H2,1-9H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t31-,32-,34+,35+/m0/s1
• InChIKey: WDSSATVKOWBUMI-KEHIZUOFSA-N
• XLogP: 3.98
• TPSA: 189.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-(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-(methylamino)acetate (CID 155546173) 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-(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-(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-(methylamino)acetate is CNCC(=O)O[C@@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)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-(methylamino)acetate?

The InChIKey is WDSSATVKOWBUMI-KEHIZUOFSA-N. The full InChI is InChI=1S/C41H57N7O8/c1-40(2,3)34(45-38(52)54-8)36(50)44-31(23-27-15-11-10-12-16-27)32(56-33(49)24-42-7)26-48(47-37(51)35(41(4,5)6)46-39(53)55-9)25-28-18-20-29(21-19-28)30-17-13-14-22-43-30/h10-22,31-32,34-35,42H,23-26H2,1-9H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t31-,32-,34+,35+/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-(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-(methylamino)acetate has a molecular weight of 775.95 g/mol, XLogP of 3.98, 17 rotatable bonds, 5 hydrogen bond donors, and 11 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-(methylamino)acetate is sourced from PubChem (CID 155546173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).