tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H47F3N8O5S — CID 15172675

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 15172675) has the molecular formula C34H47F3N8O5S and a molecular weight of 736.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 15172675
• Molecular Formula: C34H47F3N8O5S
• Molecular Weight: 736.86 g/mol
• Exact Mass: 736.33
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cn1nc(C(F)(F)F)nc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H47F3N8O5S/c1-33(2,3)50-32(49)42-25(16-22-13-9-6-10-14-22)28(47)41-26(17-23-18-38-20-39-23)29(48)40-24(15-21-11-7-5-8-12-21)27(46)19-51-31-43-30(34(35,36)37)44-45(31)4/h6,9-10,13-14,18,20-21,24-27,46H,5,7-8,11-12,15-17,19H2,1-4H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)/t24-,25-,26-,27-/m0/s1
• InChIKey: CSYYDFVLZJVDCW-FWEHEUNISA-N
• XLogP: 4.33
• TPSA: 176.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.86
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 15172675) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-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-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cn1nc(C(F)(F)F)nc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is CSYYDFVLZJVDCW-FWEHEUNISA-N. The full InChI is InChI=1S/C34H47F3N8O5S/c1-33(2,3)50-32(49)42-25(16-22-13-9-6-10-14-22)28(47)41-26(17-23-18-38-20-39-23)29(48)40-24(15-21-11-7-5-8-12-21)27(46)19-51-31-43-30(34(35,36)37)44-45(31)4/h6,9-10,13-14,18,20-21,24-27,46H,5,7-8,11-12,15-17,19H2,1-4H3,(H,38,39)(H,40,48)(H,41,47)(H,42,49)/t24-,25-,26-,27-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 736.86 g/mol, XLogP of 4.33, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 15172675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).