[(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate

C35H45N5O7 — CID 118983645

About [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate

[(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 118983645) has the molecular formula C35H45N5O7 and a molecular weight of 647.77 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 118983645
• Molecular Formula: C35H45N5O7
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.33
• IUPAC Name: [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)C(C)(C)C
• InChI: InChI=1S/C35H45N5O7/c1-35(2,3)31(38-33(43)45-4)32(42)39-40(21-25-13-15-26(16-14-25)28-12-8-9-18-36-28)22-30(41)29(20-24-10-6-5-7-11-24)37-34(44)47-27-17-19-46-23-27/h5-16,18,27,29-31,41H,17,19-23H2,1-4H3,(H,37,44)(H,38,43)(H,39,42)/t27-,29+,30-,31-/m1/s1
• InChIKey: SRNMMCHWYWBCKU-GEIIOTBESA-N
• XLogP: 3.84
• TPSA: 151.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate (CID 118983645) is [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)C(C)(C)C.

What is the InChIKey of [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is SRNMMCHWYWBCKU-GEIIOTBESA-N. The full InChI is InChI=1S/C35H45N5O7/c1-35(2,3)31(38-33(43)45-4)32(42)39-40(21-25-13-15-26(16-14-25)28-12-8-9-18-36-28)22-30(41)29(20-24-10-6-5-7-11-24)37-34(44)47-27-17-19-46-23-27/h5-16,18,27,29-31,41H,17,19-23H2,1-4H3,(H,37,44)(H,38,43)(H,39,42)/t27-,29+,30-,31-/m1/s1.

What are the key properties of [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate?

[(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 647.77 g/mol, XLogP of 3.84, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 118983645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).