N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide

C35H44N6O4 — CID 24997690

About N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide

N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide (PubChem CID 24997690) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide
• PubChem CID: 24997690
• Molecular Formula: C35H44N6O4
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.34
• IUPAC Name: N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(CN(C(=O)c2ccco2)C2CCCCC2)cc1
• InChI: InChI=1S/C35H44N6O4/c36-19-7-6-13-31(40-33(42)29(37)21-25-22-38-30-12-5-4-11-28(25)30)34(43)39-26-17-15-24(16-18-26)23-41(27-9-2-1-3-10-27)35(44)32-14-8-20-45-32/h4-5,8,11-12,14-18,20,22,27,29,31,38H,1-3,6-7,9-10,13,19,21,23,36-37H2,(H,39,43)(H,40,42)/t29-,31-/m0/s1
• InChIKey: NELKADZRUOSTGG-SMCANUKXSA-N
• XLogP: 4.86
• TPSA: 159.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide?

The IUPAC name of N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide (CID 24997690) is N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide.

What is the SMILES notation for N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide?

The canonical SMILES for N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(CN(C(=O)c2ccco2)C2CCCCC2)cc1.

What is the InChIKey of N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide?

The InChIKey is NELKADZRUOSTGG-SMCANUKXSA-N. The full InChI is InChI=1S/C35H44N6O4/c36-19-7-6-13-31(40-33(42)29(37)21-25-22-38-30-12-5-4-11-28(25)30)34(43)39-26-17-15-24(16-18-26)23-41(27-9-2-1-3-10-27)35(44)32-14-8-20-45-32/h4-5,8,11-12,14-18,20,22,27,29,31,38H,1-3,6-7,9-10,13,19,21,23,36-37H2,(H,39,43)(H,40,42)/t29-,31-/m0/s1.

What are the key properties of N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide?

N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide has a molecular weight of 612.78 g/mol, XLogP of 4.86, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methyl]-N-cyclohexylfuran-2-carboxamide is sourced from PubChem (CID 24997690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).