tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H35N5O4 — CID 56976120

About tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 56976120) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 56976120
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1cn(C(=O)[C@@H](N)Cc2ccccc2)cn1
• InChI: InChI=1S/C28H35N5O4/c1-28(2,3)37-27(36)32-24(17-21-12-8-5-9-13-21)25(34)30-15-14-22-18-33(19-31-22)26(35)23(29)16-20-10-6-4-7-11-20/h4-13,18-19,23-24H,14-17,29H2,1-3H3,(H,30,34)(H,32,36)/t23-,24-/m0/s1
• InChIKey: UGNRTNVCFOJZIJ-ZEQRLZLVSA-N
• XLogP: 2.89
• TPSA: 128.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 56976120) is tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1cn(C(=O)[C@@H](N)Cc2ccccc2)cn1.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is UGNRTNVCFOJZIJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-28(2,3)37-27(36)32-24(17-21-12-8-5-9-13-21)25(34)30-15-14-22-18-33(19-31-22)26(35)23(29)16-20-10-6-4-7-11-20/h4-13,18-19,23-24H,14-17,29H2,1-3H3,(H,30,34)(H,32,36)/t23-,24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 505.62 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 56976120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).