tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

C31H45N3O5 — CID 54114918

About tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 54114918) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 54114918
• Molecular Formula: C31H45N3O5
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.34
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](CCc1ccccc1)N(C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)[C@H](C)C(N)=O
• InChI: InChI=1S/C31H45N3O5/c1-21(14-15-23-12-10-9-11-13-23)34(22(2)27(32)35)28(36)26(33-29(37)39-31(6,7)8)20-24-16-18-25(19-17-24)38-30(3,4)5/h9-13,16-19,21-22,26H,14-15,20H2,1-8H3,(H2,32,35)(H,33,37)/t21-,22-,26+/m1/s1
• InChIKey: NJRCRSLUFSZBIV-DRLORSAXSA-N
• XLogP: 5.02
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 54114918) is tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is C[C@H](CCc1ccccc1)N(C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)[C@H](C)C(N)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is NJRCRSLUFSZBIV-DRLORSAXSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-21(14-15-23-12-10-9-11-13-23)34(22(2)27(32)35)28(36)26(33-29(37)39-31(6,7)8)20-24-16-18-25(19-17-24)38-30(3,4)5/h9-13,16-19,21-22,26H,14-15,20H2,1-8H3,(H2,32,35)(H,33,37)/t21-,22-,26+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 539.72 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2R)-4-phenylbutan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54114918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).