(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid

C33H38N6O4 — CID 141162601

About (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid (PubChem CID 141162601) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid
• PubChem CID: 141162601
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid
• SMILES: NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H38N6O4/c34-19-11-10-18-29(32(42)43)39(31(41)28(38-30(40)21-35)20-27-22-36-23-37-27)33(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-9,12-17,22-23,28-29H,10-11,18-21,34-35H2,(H,36,37)(H,38,40)(H,42,43)/t28-,29-/m0/s1
• InChIKey: INNCJIPCLDZHLL-VMPREFPWSA-N
• XLogP: 2.80
• TPSA: 167.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid (CID 141162601) is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid is NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid?

The InChIKey is INNCJIPCLDZHLL-VMPREFPWSA-N. The full InChI is InChI=1S/C33H38N6O4/c34-19-11-10-18-29(32(42)43)39(31(41)28(38-30(40)21-35)20-27-22-36-23-37-27)33(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-9,12-17,22-23,28-29H,10-11,18-21,34-35H2,(H,36,37)(H,38,40)(H,42,43)/t28-,29-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid has a molecular weight of 582.71 g/mol, XLogP of 2.80, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]-tritylamino]hexanoic acid is sourced from PubChem (CID 141162601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).