tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate

C33H51N3O4 — CID 130376681

About tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate (PubChem CID 130376681) has the molecular formula C33H51N3O4 and a molecular weight of 553.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate
• PubChem CID: 130376681
• Molecular Formula: C33H51N3O4
• Molecular Weight: 553.79 g/mol
• Exact Mass: 553.39
• IUPAC Name: tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@H](CCCNCC(CCc1ccccc1)CCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H51N3O4/c1-32(2,3)39-30(37)35-25-29(36-31(38)40-33(4,5)6)18-13-23-34-24-28(21-19-26-14-9-7-10-15-26)22-20-27-16-11-8-12-17-27/h7-12,14-17,28-29,34H,13,18-25H2,1-6H3,(H,35,37)(H,36,38)/t29-/m0/s1
• InChIKey: RLVGZUHHYPIFHU-LJAQVGFWSA-N
• XLogP: 6.66
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.79
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate (CID 130376681) is tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NC[C@H](CCCNCC(CCc1ccccc1)CCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate?

The InChIKey is RLVGZUHHYPIFHU-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H51N3O4/c1-32(2,3)39-30(37)35-25-29(36-31(38)40-33(4,5)6)18-13-23-34-24-28(21-19-26-14-9-7-10-15-26)22-20-27-16-11-8-12-17-27/h7-12,14-17,28-29,34H,13,18-25H2,1-6H3,(H,35,37)(H,36,38)/t29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate has a molecular weight of 553.79 g/mol, XLogP of 6.66, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 130376681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).