tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H40N4O5 — CID 5487606

About tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 5487606) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 5487606
• Molecular Formula: C29H40N4O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NC(=O)[C@H](Cc1ccccc1)N[C@H](C=O)CCCCN
• InChI: InChI=1S/C29H40N4O5/c1-29(2,3)38-28(37)32-25(19-22-14-8-5-9-15-22)27(36)33-26(35)24(18-21-12-6-4-7-13-21)31-23(20-34)16-10-11-17-30/h4-9,12-15,20,23-25,31H,10-11,16-19,30H2,1-3H3,(H,32,37)(H,33,35,36)/t23-,24-,25+/m0/s1
• InChIKey: BHUOVOWCYYDNOE-CCDWMCETSA-N
• XLogP: 2.66
• TPSA: 139.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 5487606) is tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NC(=O)[C@H](Cc1ccccc1)N[C@H](C=O)CCCCN.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is BHUOVOWCYYDNOE-CCDWMCETSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-29(2,3)38-28(37)32-25(19-22-14-8-5-9-15-22)27(36)33-26(35)24(18-21-12-6-4-7-13-21)31-23(20-34)16-10-11-17-30/h4-9,12-15,20,23-25,31H,10-11,16-19,30H2,1-3H3,(H,32,37)(H,33,35,36)/t23-,24-,25+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 2.66, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 5487606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).