2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid

C46H74N10O8 — CID 53380797

About 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid

2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid (PubChem CID 53380797) has the molecular formula C46H74N10O8 and a molecular weight of 895.16 g/mol. Its IUPAC name is 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid
• PubChem CID: 53380797
• Molecular Formula: C46H74N10O8
• Molecular Weight: 895.16 g/mol
• Exact Mass: 894.57
• IUPAC Name: 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@@H](N)C(=O)N[C@H](CCCN)C(=O)NC(CCCCNC(=O)[C@@H](CCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C46H74N10O8/c1-29(2)25-33(49)40(57)52-36(21-14-23-48)43(60)54-37(46(63)64)19-11-12-24-51-42(59)35(20-13-22-47)53-44(61)38(26-30(3)4)56-45(62)39(28-32-17-9-6-10-18-32)55-41(58)34(50)27-31-15-7-5-8-16-31/h5-10,15-18,29-30,33-39H,11-14,19-28,47-50H2,1-4H3,(H,51,59)(H,52,57)(H,53,61)(H,54,60)(H,55,58)(H,56,62)(H,63,64)/t33-,34-,35-,36-,37?,38-,39-/m1/s1
• InChIKey: GHVKDFCSLKNJRK-RYEKNQSFSA-N
• XLogP: 0.49
• TPSA: 315.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.16
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid?

The IUPAC name of 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid (CID 53380797) is 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid.

What is the SMILES notation for 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid?

The canonical SMILES for 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid is CC(C)C[C@@H](N)C(=O)N[C@H](CCCN)C(=O)NC(CCCCNC(=O)[C@@H](CCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid?

The InChIKey is GHVKDFCSLKNJRK-RYEKNQSFSA-N. The full InChI is InChI=1S/C46H74N10O8/c1-29(2)25-33(49)40(57)52-36(21-14-23-48)43(60)54-37(46(63)64)19-11-12-24-51-42(59)35(20-13-22-47)53-44(61)38(26-30(3)4)56-45(62)39(28-32-17-9-6-10-18-32)55-41(58)34(50)27-31-15-7-5-8-16-31/h5-10,15-18,29-30,33-39H,11-14,19-28,47-50H2,1-4H3,(H,51,59)(H,52,57)(H,53,61)(H,54,60)(H,55,58)(H,56,62)(H,63,64)/t33-,34-,35-,36-,37?,38-,39-/m1/s1.

What are the key properties of 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid?

2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid has a molecular weight of 895.16 g/mol, XLogP of 0.49, 31 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 53380797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).