4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

C38H65N17O12 — CID 22990435

About 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 22990435) has the molecular formula C38H65N17O12 and a molecular weight of 952.04 g/mol. Its IUPAC name is 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22990435
• Molecular Formula: C38H65N17O12
• Molecular Weight: 952.04 g/mol
• Exact Mass: 951.50
• IUPAC Name: 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C38H65N17O12/c1-17(2)11-24(53-35(65)25(14-28(57)58)54-32(62)23(8-6-10-47-38(43)44)52-31(61)21(39)12-20-15-45-16-48-20)34(64)50-18(3)29(59)49-19(4)30(60)51-22(7-5-9-46-37(41)42)33(63)55-26(36(66)67)13-27(40)56/h15-19,21-26H,5-14,39H2,1-4H3,(H2,40,56)(H,45,48)(H,49,59)(H,50,64)(H,51,60)(H,52,61)(H,53,65)(H,54,62)(H,55,63)(H,57,58)(H,66,67)(H4,41,42,46)(H4,43,44,47)
• InChIKey: SEQXRMDYPPIWQF-UHFFFAOYSA-N
• XLogP: -6.70
• TPSA: 504.89 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.04
LogP ≤ 5	-6.70
H-Bond Donors ≤ 5	16
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 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (CID 22990435) is 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is SEQXRMDYPPIWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65N17O12/c1-17(2)11-24(53-35(65)25(14-28(57)58)54-32(62)23(8-6-10-47-38(43)44)52-31(61)21(39)12-20-15-45-16-48-20)34(64)50-18(3)29(59)49-19(4)30(60)51-22(7-5-9-46-37(41)42)33(63)55-26(36(66)67)13-27(40)56/h15-19,21-26H,5-14,39H2,1-4H3,(H2,40,56)(H,45,48)(H,49,59)(H,50,64)(H,51,60)(H,52,61)(H,53,65)(H,54,62)(H,55,63)(H,57,58)(H,66,67)(H4,41,42,46)(H4,43,44,47).

What are the key properties of 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 952.04 g/mol, XLogP of -6.70, 31 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[2-[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22990435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).