tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate

C31H39N5O6 — CID 171488229

About tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 171488229) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 171488229
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CCC(NC(=O)C(CO)NC(=O)OC(C)(C)C)CC3)cc2)on1
• InChI: InChI=1S/C31H39N5O6/c1-20(38)28-32-15-16-36(28)18-25-17-27(42-35-25)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)33-29(39)26(19-37)34-30(40)41-31(2,3)4/h7-8,11-12,15-17,20,22,24,26,37-38H,9-10,13-14,18-19H2,1-4H3,(H,33,39)(H,34,40)/t20-,22?,24?,26?/m0/s1
• InChIKey: IBPUSKRKQRLLMB-LRPGZTPWSA-N
• XLogP: 3.55
• TPSA: 151.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate (CID 171488229) is tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CCC(NC(=O)C(CO)NC(=O)OC(C)(C)C)CC3)cc2)on1.

What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is IBPUSKRKQRLLMB-LRPGZTPWSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-20(38)28-32-15-16-36(28)18-25-17-27(42-35-25)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)33-29(39)26(19-37)34-30(40)41-31(2,3)4/h7-8,11-12,15-17,20,22,24,26,37-38H,9-10,13-14,18-19H2,1-4H3,(H,33,39)(H,34,40)/t20-,22?,24?,26?/m0/s1.

What are the key properties of tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 577.68 g/mol, XLogP of 3.55, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 171488229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).