[(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate

C34H48Cl3N5O5 — CID 67876449

About [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate

[(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate (PubChem CID 67876449) has the molecular formula C34H48Cl3N5O5 and a molecular weight of 713.15 g/mol. Its IUPAC name is [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate
• PubChem CID: 67876449
• Molecular Formula: C34H48Cl3N5O5
• Molecular Weight: 713.15 g/mol
• Exact Mass: 711.27
• IUPAC Name: [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate
• SMILES: C=C[C@@H](C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@](Cc1ccccc1)(CC(Cl)(Cl)Cl)OC(N)=O)C(C)C
• InChI: InChI=1S/C34H48Cl3N5O5/c1-4-25(22(2)3)16-29(43)27(15-23-11-7-5-8-12-23)41-30(44)28(17-26-19-39-21-40-26)42-31(45)33(47-32(38)46,20-34(35,36)37)18-24-13-9-6-10-14-24/h4,6,9-10,13-14,19,21-23,25,27-29,43H,1,5,7-8,11-12,15-18,20H2,2-3H3,(H2,38,46)(H,39,40)(H,41,44)(H,42,45)/t25-,27-,28-,29+,33-/m0/s1
• InChIKey: JUFJXOBGYAICOI-BEQDFCHFSA-N
• XLogP: 5.94
• TPSA: 159.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.15
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate?

The IUPAC name of [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate (CID 67876449) is [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate.

What is the SMILES notation for [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate?

The canonical SMILES for [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate is C=C[C@@H](C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@](Cc1ccccc1)(CC(Cl)(Cl)Cl)OC(N)=O)C(C)C.

What is the InChIKey of [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate?

The InChIKey is JUFJXOBGYAICOI-BEQDFCHFSA-N. The full InChI is InChI=1S/C34H48Cl3N5O5/c1-4-25(22(2)3)16-29(43)27(15-23-11-7-5-8-12-23)41-30(44)28(17-26-19-39-21-40-26)42-31(45)33(47-32(38)46,20-34(35,36)37)18-24-13-9-6-10-14-24/h4,6,9-10,13-14,19,21-23,25,27-29,43H,1,5,7-8,11-12,15-18,20H2,2-3H3,(H2,38,46)(H,39,40)(H,41,44)(H,42,45)/t25-,27-,28-,29+,33-/m0/s1.

What are the key properties of [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate?

[(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate has a molecular weight of 713.15 g/mol, XLogP of 5.94, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-benzyl-4,4,4-trichloro-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 67876449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).