tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate

C38H56N8O6 — CID 15021506

About tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 15021506) has the molecular formula C38H56N8O6 and a molecular weight of 720.92 g/mol. Its IUPAC name is tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 15021506
• Molecular Formula: C38H56N8O6
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.43
• IUPAC Name: tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1ncc[nH]1
• InChI: InChI=1S/C38H56N8O6/c1-38(2,3)52-37(51)42-18-12-6-11-17-32(47)44-30(22-27-15-9-5-10-16-27)35(49)46-31(23-28-24-39-25-43-28)36(50)45-29(21-26-13-7-4-8-14-26)33(48)34-40-19-20-41-34/h5,9-10,15-16,19-20,24-26,29-31,33,48H,4,6-8,11-14,17-18,21-23H2,1-3H3,(H,39,43)(H,40,41)(H,42,51)(H,44,47)(H,45,50)(H,46,49)/t29-,30-,31-,33+/m0/s1
• InChIKey: JFXPJUOIGCGHOD-DKWHRJCPSA-N
• XLogP: 4.16
• TPSA: 203.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate (CID 15021506) is tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1ncc[nH]1.

What is the InChIKey of tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is JFXPJUOIGCGHOD-DKWHRJCPSA-N. The full InChI is InChI=1S/C38H56N8O6/c1-38(2,3)52-37(51)42-18-12-6-11-17-32(47)44-30(22-27-15-9-5-10-16-27)35(49)46-31(23-28-24-39-25-43-28)36(50)45-29(21-26-13-7-4-8-14-26)33(48)34-40-19-20-41-34/h5,9-10,15-16,19-20,24-26,29-31,33,48H,4,6-8,11-14,17-18,21-23H2,1-3H3,(H,39,43)(H,40,41)(H,42,51)(H,44,47)(H,45,50)(H,46,49)/t29-,30-,31-,33+/m0/s1.

What are the key properties of tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 720.92 g/mol, XLogP of 4.16, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 15021506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).