[(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] (2R)-2-amino-3-methylbutanoate

C43H61N7O8 — CID 155543611

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] (2R)-2-amino-3-methylbutanoate

[(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] (2R)-2-amino-3-methylbutanoate (PubChem CID 155543611) has the molecular formula C43H61N7O8 and a molecular weight of 804.00 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] (2R)-2-amino-3-methylbutanoate.

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] (2R)-2-amino-3-methylbutanoate
• PubChem CID: 155543611
• Molecular Formula: C43H61N7O8
• Molecular Weight: 804.00 g/mol
• Exact Mass: 803.46
• 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] (2R)-2-amino-3-methylbutanoate
• 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)[C@H](N)C(C)C)C(C)(C)C
• InChI: InChI=1S/C43H61N7O8/c1-27(2)34(44)39(53)58-33(32(24-28-16-12-11-13-17-28)46-37(51)35(42(3,4)5)47-40(54)56-9)26-50(49-38(52)36(43(6,7)8)48-41(55)57-10)25-29-19-21-30(22-20-29)31-18-14-15-23-45-31/h11-23,27,32-36H,24-26,44H2,1-10H3,(H,46,51)(H,47,54)(H,48,55)(H,49,52)/t32-,33-,34+,35+,36+/m0/s1
• InChIKey: VDBKOOGLFKOROO-JFKVGHNISA-N
• XLogP: 4.75
• TPSA: 203.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.00
LogP ≤ 5	4.75
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] (2R)-2-amino-3-methylbutanoate?

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] (2R)-2-amino-3-methylbutanoate (CID 155543611) 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] (2R)-2-amino-3-methylbutanoate.

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] (2R)-2-amino-3-methylbutanoate?

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] (2R)-2-amino-3-methylbutanoate 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)[C@H](N)C(C)C)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] (2R)-2-amino-3-methylbutanoate?

The InChIKey is VDBKOOGLFKOROO-JFKVGHNISA-N. The full InChI is InChI=1S/C43H61N7O8/c1-27(2)34(44)39(53)58-33(32(24-28-16-12-11-13-17-28)46-37(51)35(42(3,4)5)47-40(54)56-9)26-50(49-38(52)36(43(6,7)8)48-41(55)57-10)25-29-19-21-30(22-20-29)31-18-14-15-23-45-31/h11-23,27,32-36H,24-26,44H2,1-10H3,(H,46,51)(H,47,54)(H,48,55)(H,49,52)/t32-,33-,34+,35+,36+/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] (2R)-2-amino-3-methylbutanoate?

[(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] (2R)-2-amino-3-methylbutanoate has a molecular weight of 804.00 g/mol, XLogP of 4.75, 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] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 155543611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).