2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

C35H60N14O14 — CID 18411352

About 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 18411352) has the molecular formula C35H60N14O14 and a molecular weight of 900.95 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
• PubChem CID: 18411352
• Molecular Formula: C35H60N14O14
• Molecular Weight: 900.95 g/mol
• Exact Mass: 900.44
• IUPAC Name: 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
• SMILES: CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C35H60N14O14/c1-16(2)11-21(49-30(58)18(5-4-10-41-35(39)40)47-33(61)22(12-24(38)51)46-26(53)14-42-25(52)13-36)32(60)44-17(3)29(57)43-15-27(54)45-19(6-8-23(37)50)31(59)48-20(34(62)63)7-9-28(55)56/h16-22H,4-15,36H2,1-3H3,(H2,37,50)(H2,38,51)(H,42,52)(H,43,57)(H,44,60)(H,45,54)(H,46,53)(H,47,61)(H,48,59)(H,49,58)(H,55,56)(H,62,63)(H4,39,40,41)
• InChIKey: GKQFUAZDCJASSW-UHFFFAOYSA-N
• XLogP: -7.70
• TPSA: 484.00 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.95
LogP ≤ 5	-7.70
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (CID 18411352) is 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The InChIKey is GKQFUAZDCJASSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N14O14/c1-16(2)11-21(49-30(58)18(5-4-10-41-35(39)40)47-33(61)22(12-24(38)51)46-26(53)14-42-25(52)13-36)32(60)44-17(3)29(57)43-15-27(54)45-19(6-8-23(37)50)31(59)48-20(34(62)63)7-9-28(55)56/h16-22H,4-15,36H2,1-3H3,(H2,37,50)(H2,38,51)(H,42,52)(H,43,57)(H,44,60)(H,45,54)(H,46,53)(H,47,61)(H,48,59)(H,49,58)(H,55,56)(H,62,63)(H4,39,40,41).

What are the key properties of 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 900.95 g/mol, XLogP of -7.70, 31 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[2-[[2-[[2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18411352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).