tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate

C31H40ClN3O6 — CID 58351800

About tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate

tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate (PubChem CID 58351800) has the molecular formula C31H40ClN3O6 and a molecular weight of 586.13 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate
• PubChem CID: 58351800
• Molecular Formula: C31H40ClN3O6
• Molecular Weight: 586.13 g/mol
• Exact Mass: 585.26
• IUPAC Name: tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1)C(O)c1nc2ccccc2o1
• InChI: InChI=1S/C31H40ClN3O6/c1-31(2,3)41-30(38)33-15-7-6-8-21(28(37)29-35-24-9-4-5-10-27(24)40-29)16-26(36)25-17-23(18-34-25)39-19-20-11-13-22(32)14-12-20/h4-5,9-14,21,23,25,28,34,37H,6-8,15-19H2,1-3H3,(H,33,38)/t21-,23-,25+,28?/m1/s1
• InChIKey: USLOBRAVCOQDFK-KYGCBGFZSA-N
• XLogP: 5.73
• TPSA: 122.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.13
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate (CID 58351800) is tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1)C(O)c1nc2ccccc2o1.

What is the InChIKey of tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate?

The InChIKey is USLOBRAVCOQDFK-KYGCBGFZSA-N. The full InChI is InChI=1S/C31H40ClN3O6/c1-31(2,3)41-30(38)33-15-7-6-8-21(28(37)29-35-24-9-4-5-10-27(24)40-29)16-26(36)25-17-23(18-34-25)39-19-20-11-13-22(32)14-12-20/h4-5,9-14,21,23,25,28,34,37H,6-8,15-19H2,1-3H3,(H,33,38)/t21-,23-,25+,28?/m1/s1.

What are the key properties of tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate?

tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate has a molecular weight of 586.13 g/mol, XLogP of 5.73, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]-7-oxoheptyl]carbamate is sourced from PubChem (CID 58351800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).