2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

C33H51N9O7 — CID 67919496

About 2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 67919496) has the molecular formula C33H51N9O7 and a molecular weight of 685.83 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 67919496
• Molecular Formula: C33H51N9O7
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.39
• IUPAC Name: 2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(C)C)C(=O)O
• InChI: InChI=1S/C33H51N9O7/c1-19(2)27(32(47)40-24(14-21-10-6-5-7-11-21)31(46)42-28(20(3)4)33(48)49)41-29(44)23(12-8-9-13-34)39-30(45)25(38-26(43)16-35)15-22-17-36-18-37-22/h5-7,10-11,17-20,23-25,27-28H,8-9,12-16,34-35H2,1-4H3,(H,36,37)(H,38,43)(H,39,45)(H,40,47)(H,41,44)(H,42,46)(H,48,49)/t23?,24?,25?,27-,28?/m0/s1
• InChIKey: KXJIIAPERQIKJJ-DSUCCVSQSA-N
• XLogP: -0.90
• TPSA: 263.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (CID 67919496) is 2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(C)C)C(=O)O.

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

The InChIKey is KXJIIAPERQIKJJ-DSUCCVSQSA-N. The full InChI is InChI=1S/C33H51N9O7/c1-19(2)27(32(47)40-24(14-21-10-6-5-7-11-21)31(46)42-28(20(3)4)33(48)49)41-29(44)23(12-8-9-13-34)39-30(45)25(38-26(43)16-35)15-22-17-36-18-37-22/h5-7,10-11,17-20,23-25,27-28H,8-9,12-16,34-35H2,1-4H3,(H,36,37)(H,38,43)(H,39,45)(H,40,47)(H,41,44)(H,42,46)(H,48,49)/t23?,24?,25?,27-,28?/m0/s1.

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

2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 685.83 g/mol, XLogP of -0.90, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 67919496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).