tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate

C29H47N7O6 — CID 10438377

About tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate

tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate (PubChem CID 10438377) has the molecular formula C29H47N7O6 and a molecular weight of 589.74 g/mol. Its IUPAC name is tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate
• PubChem CID: 10438377
• Molecular Formula: C29H47N7O6
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.36
• IUPAC Name: tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(N)=O)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H47N7O6/c1-19(2)16-23(35-26(39)24(33-20(3)37)17-21-12-8-7-9-13-21)25(38)34-22(18-32-36-27(30)40)14-10-11-15-31-28(41)42-29(4,5)6/h7-9,12-13,18-19,22-24H,10-11,14-17H2,1-6H3,(H,31,41)(H,33,37)(H,34,38)(H,35,39)(H3,30,36,40)/b32-18+/t22-,23-,24-/m0/s1
• InChIKey: APCPUOMIYMCURM-HZLMOMQWSA-N
• XLogP: 2.10
• TPSA: 193.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate (CID 10438377) is tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(N)=O)CCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate?

The InChIKey is APCPUOMIYMCURM-HZLMOMQWSA-N. The full InChI is InChI=1S/C29H47N7O6/c1-19(2)16-23(35-26(39)24(33-20(3)37)17-21-12-8-7-9-13-21)25(38)34-22(18-32-36-27(30)40)14-10-11-15-31-28(41)42-29(4,5)6/h7-9,12-13,18-19,22-24H,10-11,14-17H2,1-6H3,(H,31,41)(H,33,37)(H,34,38)(H,35,39)(H3,30,36,40)/b32-18+/t22-,23-,24-/m0/s1.

What are the key properties of tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate?

tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate has a molecular weight of 589.74 g/mol, XLogP of 2.10, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate is sourced from PubChem (CID 10438377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).