benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C36H44N4O5 — CID 6400268

About benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 6400268) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 6400268
• Molecular Formula: C36H44N4O5
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.33
• IUPAC Name: benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)c1cnc([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)O)[nH]1
• InChI: InChI=1S/C36H44N4O5/c1-24(2)31-22-37-34(38-31)29(19-26-13-7-4-8-14-26)21-32(42)30(20-27-15-9-5-10-16-27)39-35(43)33(25(3)41)40-36(44)45-23-28-17-11-6-12-18-28/h4-18,22,24-25,29-30,32-33,41-42H,19-21,23H2,1-3H3,(H,37,38)(H,39,43)(H,40,44)/t25?,29-,30+,32+,33+/m1/s1
• InChIKey: VMCFMBZLIOSMCO-YKPAXNIESA-N
• XLogP: 5.01
• TPSA: 136.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 6400268) is benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CC(C)c1cnc([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)O)[nH]1.

What is the InChIKey of benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is VMCFMBZLIOSMCO-YKPAXNIESA-N. The full InChI is InChI=1S/C36H44N4O5/c1-24(2)31-22-37-34(38-31)29(19-26-13-7-4-8-14-26)21-32(42)30(20-27-15-9-5-10-16-27)39-35(43)33(25(3)41)40-36(44)45-23-28-17-11-6-12-18-28/h4-18,22,24-25,29-30,32-33,41-42H,19-21,23H2,1-3H3,(H,37,38)(H,39,43)(H,40,44)/t25?,29-,30+,32+,33+/m1/s1.

What are the key properties of benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 612.77 g/mol, XLogP of 5.01, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 6400268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).