2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid

C36H60N12O9 — CID 22419399

About 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid (PubChem CID 22419399) has the molecular formula C36H60N12O9 and a molecular weight of 804.95 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
• PubChem CID: 22419399
• Molecular Formula: C36H60N12O9
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.46
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
• SMILES: CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C36H60N12O9/c1-3-21(2)30(35(57)46-24(12-7-8-16-37)32(54)44-19-28(50)43-20-29(51)52)48-33(55)25(13-9-17-42-36(40)41)45-34(56)26(18-22-10-5-4-6-11-22)47-31(53)23(38)14-15-27(39)49/h4-6,10-11,21,23-26,30H,3,7-9,12-20,37-38H2,1-2H3,(H2,39,49)(H,43,50)(H,44,54)(H,45,56)(H,46,57)(H,47,53)(H,48,55)(H,51,52)(H4,40,41,42)
• InChIKey: LRVMONKOYDXVEG-UHFFFAOYSA-N
• XLogP: -3.69
• TPSA: 371.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid (CID 22419399) is 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid?

The InChIKey is LRVMONKOYDXVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N12O9/c1-3-21(2)30(35(57)46-24(12-7-8-16-37)32(54)44-19-28(50)43-20-29(51)52)48-33(55)25(13-9-17-42-36(40)41)45-34(56)26(18-22-10-5-4-6-11-22)47-31(53)23(38)14-15-27(39)49/h4-6,10-11,21,23-26,30H,3,7-9,12-20,37-38H2,1-2H3,(H2,39,49)(H,43,50)(H,44,54)(H,45,56)(H,46,57)(H,47,53)(H,48,55)(H,51,52)(H4,40,41,42).

What are the key properties of 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid?

2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 804.95 g/mol, XLogP of -3.69, 28 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 22419399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).