[(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-[[(2R)-2-amino-3-phenylpropanoyl]amino]acetate

C49H64N8O9 — CID 155537697

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-[[(2R)-2-amino-3-phenylpropanoyl]amino]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-[[(2R)-2-amino-3-phenylpropanoyl]amino]acetate (PubChem CID 155537697) has the molecular formula C49H64N8O9 and a molecular weight of 909.10 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-[[(2R)-2-amino-3-phenylpropanoyl]amino]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-[[(2R)-2-amino-3-phenylpropanoyl]amino]acetate
• PubChem CID: 155537697
• Molecular Formula: C49H64N8O9
• Molecular Weight: 909.10 g/mol
• Exact Mass: 908.48
• 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-[[(2R)-2-amino-3-phenylpropanoyl]amino]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)CNC(=O)[C@H](N)Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C49H64N8O9/c1-48(2,3)41(54-46(62)64-7)44(60)53-38(28-33-19-13-10-14-20-33)39(66-40(58)29-52-43(59)36(50)27-32-17-11-9-12-18-32)31-57(56-45(61)42(49(4,5)6)55-47(63)65-8)30-34-22-24-35(25-23-34)37-21-15-16-26-51-37/h9-26,36,38-39,41-42H,27-31,50H2,1-8H3,(H,52,59)(H,53,60)(H,54,62)(H,55,63)(H,56,61)/t36-,38+,39+,41-,42-/m1/s1
• InChIKey: GYSLIZAMGKAWPD-MTXKAQRHSA-N
• XLogP: 4.45
• TPSA: 232.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.10
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	6
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-[[(2R)-2-amino-3-phenylpropanoyl]amino]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-[[(2R)-2-amino-3-phenylpropanoyl]amino]acetate (CID 155537697) 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-[[(2R)-2-amino-3-phenylpropanoyl]amino]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-[[(2R)-2-amino-3-phenylpropanoyl]amino]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-[[(2R)-2-amino-3-phenylpropanoyl]amino]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)CNC(=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-[[(2R)-2-amino-3-phenylpropanoyl]amino]acetate?

The InChIKey is GYSLIZAMGKAWPD-MTXKAQRHSA-N. The full InChI is InChI=1S/C49H64N8O9/c1-48(2,3)41(54-46(62)64-7)44(60)53-38(28-33-19-13-10-14-20-33)39(66-40(58)29-52-43(59)36(50)27-32-17-11-9-12-18-32)31-57(56-45(61)42(49(4,5)6)55-47(63)65-8)30-34-22-24-35(25-23-34)37-21-15-16-26-51-37/h9-26,36,38-39,41-42H,27-31,50H2,1-8H3,(H,52,59)(H,53,60)(H,54,62)(H,55,63)(H,56,61)/t36-,38+,39+,41-,42-/m1/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-[[(2R)-2-amino-3-phenylpropanoyl]amino]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-[[(2R)-2-amino-3-phenylpropanoyl]amino]acetate has a molecular weight of 909.10 g/mol, XLogP of 4.45, 20 rotatable bonds, 6 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-[[(2R)-2-amino-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 155537697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).