tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H37N3O5 — CID 15601556

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 15601556) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 15601556
• Molecular Formula: C25H37N3O5
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.27
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C1CCCCC1
• InChI: InChI=1S/C25H37N3O5/c1-17(22(30)27-21(16-29)19-13-9-6-10-14-19)26-23(31)20(15-18-11-7-5-8-12-18)28-24(32)33-25(2,3)4/h5,7-8,11-12,16-17,19-21H,6,9-10,13-15H2,1-4H3,(H,26,31)(H,27,30)(H,28,32)/t17-,20-,21+/m0/s1
• InChIKey: LWAZLLIFEKBBBS-DZFGPLHGSA-N
• XLogP: 2.89
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 15601556) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C1CCCCC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is LWAZLLIFEKBBBS-DZFGPLHGSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-17(22(30)27-21(16-29)19-13-9-6-10-14-19)26-23(31)20(15-18-11-7-5-8-12-18)28-24(32)33-25(2,3)4/h5,7-8,11-12,16-17,19-21H,6,9-10,13-15H2,1-4H3,(H,26,31)(H,27,30)(H,28,32)/t17-,20-,21+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 2.89, 9 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-[[(2S)-1-[[(1S)-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 15601556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).