tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

C28H40N4O5 — CID 67342808

About tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 67342808) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 67342808
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C[C@@H](N)Cc1ccccc1)[C@H](C)C(N)=O
• InChI: InChI=1S/C28H40N4O5/c1-17-12-22(33)13-18(2)23(17)15-24(31-27(36)37-28(4,5)6)26(35)32(19(3)25(30)34)16-21(29)14-20-10-8-7-9-11-20/h7-13,19,21,24,33H,14-16,29H2,1-6H3,(H2,30,34)(H,31,36)/t19-,21+,24+/m1/s1
• InChIKey: LFBPVPLOKAUOGZ-IZIIKQMZSA-N
• XLogP: 2.72
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (CID 67342808) is tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is Cc1cc(O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C[C@@H](N)Cc1ccccc1)[C@H](C)C(N)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is LFBPVPLOKAUOGZ-IZIIKQMZSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-17-12-22(33)13-18(2)23(17)15-24(31-27(36)37-28(4,5)6)26(35)32(19(3)25(30)34)16-21(29)14-20-10-8-7-9-11-20/h7-13,19,21,24,33H,14-16,29H2,1-6H3,(H2,30,34)(H,31,36)/t19-,21+,24+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 512.65 g/mol, XLogP of 2.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67342808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).