N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide

C42H59N7O4 — CID 11629105

About N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide

N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide (PubChem CID 11629105) has the molecular formula C42H59N7O4 and a molecular weight of 725.98 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
• PubChem CID: 11629105
• Molecular Formula: C42H59N7O4
• Molecular Weight: 725.98 g/mol
• Exact Mass: 725.46
• IUPAC Name: N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C42H59N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-39(50)47-38(27-33-29-44-30-46-33)42(53)49-37(25-31-20-15-14-16-21-31)41(52)48-36(40(43)51)26-32-28-45-35-23-19-18-22-34(32)35/h14-16,18-23,28-30,36-38,45H,2-13,17,24-27H2,1H3,(H2,43,51)(H,44,46)(H,47,50)(H,48,52)(H,49,53)/t36-,37+,38-/m0/s1
• InChIKey: HHTDTRYVKBXRJA-VYSOZWTASA-N
• XLogP: 6.34
• TPSA: 174.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.98
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide (CID 11629105) is N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

The InChIKey is HHTDTRYVKBXRJA-VYSOZWTASA-N. The full InChI is InChI=1S/C42H59N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-39(50)47-38(27-33-29-44-30-46-33)42(53)49-37(25-31-20-15-14-16-21-31)41(52)48-36(40(43)51)26-32-28-45-35-23-19-18-22-34(32)35/h14-16,18-23,28-30,36-38,45H,2-13,17,24-27H2,1H3,(H2,43,51)(H,44,46)(H,47,50)(H,48,52)(H,49,53)/t36-,37+,38-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide has a molecular weight of 725.98 g/mol, XLogP of 6.34, 26 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide is sourced from PubChem (CID 11629105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).