tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate

C34H48N4O7 — CID 22961349

About tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate (PubChem CID 22961349) has the molecular formula C34H48N4O7 and a molecular weight of 624.78 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
• PubChem CID: 22961349
• Molecular Formula: C34H48N4O7
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.35
• IUPAC Name: tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
• SMILES: Cc1cc2nc(C(O)[C@@H](CCc3ccccc3)N(C(=O)OC(C)(C)C)C(=O)[C@H](N)CCCNC(=O)OC(C)(C)C)oc2cc1C
• InChI: InChI=1S/C34H48N4O7/c1-21-19-25-27(20-22(21)2)43-29(37-25)28(39)26(17-16-23-13-10-9-11-14-23)38(32(42)45-34(6,7)8)30(40)24(35)15-12-18-36-31(41)44-33(3,4)5/h9-11,13-14,19-20,24,26,28,39H,12,15-18,35H2,1-8H3,(H,36,41)/t24-,26-,28?/m1/s1
• InChIKey: QAWKXHAJDTUBMH-KKNNRGCWSA-N
• XLogP: 5.88
• TPSA: 157.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate (CID 22961349) is tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate is Cc1cc2nc(C(O)[C@@H](CCc3ccccc3)N(C(=O)OC(C)(C)C)C(=O)[C@H](N)CCCNC(=O)OC(C)(C)C)oc2cc1C.

What is the InChIKey of tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate?

The InChIKey is QAWKXHAJDTUBMH-KKNNRGCWSA-N. The full InChI is InChI=1S/C34H48N4O7/c1-21-19-25-27(20-22(21)2)43-29(37-25)28(39)26(17-16-23-13-10-9-11-14-23)38(32(42)45-34(6,7)8)30(40)24(35)15-12-18-36-31(41)44-33(3,4)5/h9-11,13-14,19-20,24,26,28,39H,12,15-18,35H2,1-8H3,(H,36,41)/t24-,26-,28?/m1/s1.

What are the key properties of tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate has a molecular weight of 624.78 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22961349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).