tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H55N5O6 — CID 57311571

About tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 57311571) has the molecular formula C35H55N5O6 and a molecular weight of 641.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 57311571
• Molecular Formula: C35H55N5O6
• Molecular Weight: 641.85 g/mol
• Exact Mass: 641.42
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](O)[C@H](O)CC(C)(C(=O)[C@H](Cc1cnc[nH]1)NNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C35H55N5O6/c1-23(2)17-29(41)30(42)20-35(6,25-15-11-8-12-16-25)31(43)27(19-26-21-36-22-37-26)39-40-32(44)28(18-24-13-9-7-10-14-24)38-33(45)46-34(3,4)5/h7,9-10,13-14,21-23,25,27-30,39,41-42H,8,11-12,15-20H2,1-6H3,(H,36,37)(H,38,45)(H,40,44)/t27-,28-,29-,30+,35?/m0/s1
• InChIKey: OAAXCEQLKAZDQW-LMDUNOHPSA-N
• XLogP: 4.39
• TPSA: 165.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.85
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 57311571) is tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@H](O)[C@H](O)CC(C)(C(=O)[C@H](Cc1cnc[nH]1)NNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is OAAXCEQLKAZDQW-LMDUNOHPSA-N. The full InChI is InChI=1S/C35H55N5O6/c1-23(2)17-29(41)30(42)20-35(6,25-15-11-8-12-16-25)31(43)27(19-26-21-36-22-37-26)39-40-32(44)28(18-24-13-9-7-10-14-24)38-33(45)46-34(3,4)5/h7,9-10,13-14,21-23,25,27-30,39,41-42H,8,11-12,15-20H2,1-6H3,(H,36,37)(H,38,45)(H,40,44)/t27-,28-,29-,30+,35?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 641.85 g/mol, XLogP of 4.39, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-[(2S,6R,7S)-4-cyclohexyl-6,7-dihydroxy-1-(1H-imidazol-5-yl)-4,9-dimethyl-3-oxodecan-2-yl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57311571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).