tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C46H66N6O6 — CID 86746092

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-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-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 86746092) has the molecular formula C46H66N6O6 and a molecular weight of 799.07 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-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-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 86746092
• Molecular Formula: C46H66N6O6
• Molecular Weight: 799.07 g/mol
• Exact Mass: 798.50
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)C(C/C=C/C(=O)NCCc1ccccc1)C[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/C46H66N6O6/c1-32(2)36(22-15-23-42(54)48-25-24-33-16-9-6-10-17-33)28-41(53)38(26-34-18-11-7-12-19-34)50-44(56)40(29-37-30-47-31-49-37)51-43(55)39(27-35-20-13-8-14-21-35)52-45(57)58-46(3,4)5/h6,8-10,13-17,20-21,23,30-32,34,36,38-41,53H,7,11-12,18-19,22,24-29H2,1-5H3,(H,47,49)(H,48,54)(H,50,56)(H,51,55)(H,52,57)/b23-15+/t36?,38-,39-,40-,41-/m0/s1
• InChIKey: IEHHOBMLTWMESA-ZQHMEPQPSA-N
• XLogP: 6.36
• TPSA: 174.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.07
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-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-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 86746092) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-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-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-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-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C(C/C=C/C(=O)NCCc1ccccc1)C[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-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is IEHHOBMLTWMESA-ZQHMEPQPSA-N. The full InChI is InChI=1S/C46H66N6O6/c1-32(2)36(22-15-23-42(54)48-25-24-33-16-9-6-10-17-33)28-41(53)38(26-34-18-11-7-12-19-34)50-44(56)40(29-37-30-47-31-49-37)51-43(55)39(27-35-20-13-8-14-21-35)52-45(57)58-46(3,4)5/h6,8-10,13-17,20-21,23,30-32,34,36,38-41,53H,7,11-12,18-19,22,24-29H2,1-5H3,(H,47,49)(H,48,54)(H,50,56)(H,51,55)(H,52,57)/b23-15+/t36?,38-,39-,40-,41-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-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-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-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 799.07 g/mol, XLogP of 6.36, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-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 86746092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).