[(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate

C36H55N5O5 — CID 54134878

About [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate

[(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate (PubChem CID 54134878) has the molecular formula C36H55N5O5 and a molecular weight of 637.87 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate
• PubChem CID: 54134878
• Molecular Formula: C36H55N5O5
• Molecular Weight: 637.87 g/mol
• Exact Mass: 637.42
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate
• SMILES: C=CC(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC(=O)NC(C)(C)C)C(C)C
• InChI: InChI=1S/C36H55N5O5/c1-7-27(24(2)3)20-31(42)29(18-25-14-10-8-11-15-25)39-33(43)30(21-28-22-37-23-38-28)40-34(44)32(19-26-16-12-9-13-17-26)46-35(45)41-36(4,5)6/h7,9,12-13,16-17,22-25,27,29-32,42H,1,8,10-11,14-15,18-21H2,2-6H3,(H,37,38)(H,39,43)(H,40,44)(H,41,45)/t27?,29-,30-,31-,32-/m0/s1
• InChIKey: NWYWNHGXEFSEAH-AEADCOLJSA-N
• XLogP: 5.24
• TPSA: 145.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.87
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate (CID 54134878) is [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate is C=CC(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC(=O)NC(C)(C)C)C(C)C.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate?

The InChIKey is NWYWNHGXEFSEAH-AEADCOLJSA-N. The full InChI is InChI=1S/C36H55N5O5/c1-7-27(24(2)3)20-31(42)29(18-25-14-10-8-11-15-25)39-33(43)30(21-28-22-37-23-38-28)40-34(44)32(19-26-16-12-9-13-17-26)46-35(45)41-36(4,5)6/h7,9,12-13,16-17,22-25,27,29-32,42H,1,8,10-11,14-15,18-21H2,2-6H3,(H,37,38)(H,39,43)(H,40,44)(H,41,45)/t27?,29-,30-,31-,32-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate?

[(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate has a molecular weight of 637.87 g/mol, XLogP of 5.24, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S,3S,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-oxo-3-phenylpropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 54134878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).