tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate

C31H47N3O4 — CID 130376708

About tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate (PubChem CID 130376708) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
• PubChem CID: 130376708
• Molecular Formula: C31H47N3O4
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.36
• IUPAC Name: tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC[C@@H](CNC(CCc1ccccc1)CCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H47N3O4/c1-30(2,3)37-28(35)32-22-21-27(34-29(36)38-31(4,5)6)23-33-26(19-17-24-13-9-7-10-14-24)20-18-25-15-11-8-12-16-25/h7-16,26-27,33H,17-23H2,1-6H3,(H,32,35)(H,34,36)/t27-/m0/s1
• InChIKey: IOEVPHUBUSBGQU-MHZLTWQESA-N
• XLogP: 6.02
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate (CID 130376708) is tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate is CC(C)(C)OC(=O)NCC[C@@H](CNC(CCc1ccccc1)CCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate?

The InChIKey is IOEVPHUBUSBGQU-MHZLTWQESA-N. The full InChI is InChI=1S/C31H47N3O4/c1-30(2,3)37-28(35)32-22-21-27(34-29(36)38-31(4,5)6)23-33-26(19-17-24-13-9-7-10-14-24)20-18-25-15-11-8-12-16-25/h7-16,26-27,33H,17-23H2,1-6H3,(H,32,35)(H,34,36)/t27-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate?

tert-butyl N-[(2S)-1-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate has a molecular weight of 525.73 g/mol, XLogP of 6.02, 13 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-(1,5-diphenylpentan-3-ylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate is sourced from PubChem (CID 130376708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).