tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate

C39H61N5O6 — CID 86747490

About tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate

tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate (PubChem CID 86747490) has the molecular formula C39H61N5O6 and a molecular weight of 695.95 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate
• PubChem CID: 86747490
• Molecular Formula: C39H61N5O6
• Molecular Weight: 695.95 g/mol
• Exact Mass: 695.46
• IUPAC Name: tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate
• SMILES: CC(C)N(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)C(C)(C)C)Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H61N5O6/c1-26(2)44(37(49)50-39(6,7)8)24-33(45)31(20-28-17-13-10-14-18-28)42-36(48)32(22-30-23-40-25-41-30)43-35(47)29(21-34(46)38(3,4)5)19-27-15-11-9-12-16-27/h9,11-12,15-16,23,25-26,28-29,31-33,45H,10,13-14,17-22,24H2,1-8H3,(H,40,41)(H,42,48)(H,43,47)/t29-,31-,32+,33-/m0/s1
• InChIKey: HRFNNVSLAXGTKH-VDYOSWSPSA-N
• XLogP: 5.76
• TPSA: 153.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.95
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate (CID 86747490) is tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate is CC(C)N(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)C(C)(C)C)Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate?

The InChIKey is HRFNNVSLAXGTKH-VDYOSWSPSA-N. The full InChI is InChI=1S/C39H61N5O6/c1-26(2)44(37(49)50-39(6,7)8)24-33(45)31(20-28-17-13-10-14-18-28)42-36(48)32(22-30-23-40-25-41-30)43-35(47)29(21-34(46)38(3,4)5)19-27-15-11-9-12-16-27/h9,11-12,15-16,23,25-26,28-29,31-33,45H,10,13-14,17-22,24H2,1-8H3,(H,40,41)(H,42,48)(H,43,47)/t29-,31-,32+,33-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate?

tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate has a molecular weight of 695.95 g/mol, XLogP of 5.76, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 86747490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).