methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate

C31H54N10O9 — CID 71736296

About methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate

methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate (PubChem CID 71736296) has the molecular formula C31H54N10O9 and a molecular weight of 710.83 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate
• PubChem CID: 71736296
• Molecular Formula: C31H54N10O9
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.41
• IUPAC Name: methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)[C@@H](C)O
• InChI: InChI=1S/C31H54N10O9/c1-16(2)12-22(40-27(45)21(9-10-24(33)43)39-30(48)25(34)18(4)42)29(47)38-20(8-6-7-11-32)26(44)41-23(13-19-14-35-15-36-19)28(46)37-17(3)31(49)50-5/h14-18,20-23,25,42H,6-13,32,34H2,1-5H3,(H2,33,43)(H,35,36)(H,37,46)(H,38,47)(H,39,48)(H,40,45)(H,41,44)/t17-,18-,20-,21-,22-,23-,25-/m1/s1
• InChIKey: OHKSBVVOBWDBJO-HYEUEBQFSA-N
• XLogP: -3.28
• TPSA: 315.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate (CID 71736296) is methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate?

The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)[C@@H](C)O.

What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate?

The InChIKey is OHKSBVVOBWDBJO-HYEUEBQFSA-N. The full InChI is InChI=1S/C31H54N10O9/c1-16(2)12-22(40-27(45)21(9-10-24(33)43)39-30(48)25(34)18(4)42)29(47)38-20(8-6-7-11-32)26(44)41-23(13-19-14-35-15-36-19)28(46)37-17(3)31(49)50-5/h14-18,20-23,25,42H,6-13,32,34H2,1-5H3,(H2,33,43)(H,35,36)(H,37,46)(H,38,47)(H,39,48)(H,40,45)(H,41,44)/t17-,18-,20-,21-,22-,23-,25-/m1/s1.

What are the key properties of methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate?

methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate has a molecular weight of 710.83 g/mol, XLogP of -3.28, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate is sourced from PubChem (CID 71736296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).