4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C37H62N12O15 — CID 18006050

About 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 18006050) has the molecular formula C37H62N12O15 and a molecular weight of 914.97 g/mol. Its IUPAC name is 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 18006050
• Molecular Formula: C37H62N12O15
• Molecular Weight: 914.97 g/mol
• Exact Mass: 914.45
• IUPAC Name: 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O
• InChI: InChI=1S/C37H62N12O15/c1-16(2)13-22(46-30(57)19-7-5-11-41-19)34(61)49-28(18(4)50)35(62)48-23(14-25(38)51)33(60)47-24(15-27(54)55)32(59)43-17(3)29(56)44-20(9-10-26(52)53)31(58)45-21(36(63)64)8-6-12-42-37(39)40/h16-24,28,41,50H,5-15H2,1-4H3,(H2,38,51)(H,43,59)(H,44,56)(H,45,58)(H,46,57)(H,47,60)(H,48,62)(H,49,61)(H,52,53)(H,54,55)(H,63,64)(H4,39,40,42)
• InChIKey: YJKMJZCOFJOIAO-UHFFFAOYSA-N
• XLogP: -6.07
• TPSA: 455.35 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.97
LogP ≤ 5	-6.07
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 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 18006050) is 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O.

What is the InChIKey of 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is YJKMJZCOFJOIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N12O15/c1-16(2)13-22(46-30(57)19-7-5-11-41-19)34(61)49-28(18(4)50)35(62)48-23(14-25(38)51)33(60)47-24(15-27(54)55)32(59)43-17(3)29(56)44-20(9-10-26(52)53)31(58)45-21(36(63)64)8-6-12-42-37(39)40/h16-24,28,41,50H,5-15H2,1-4H3,(H2,38,51)(H,43,59)(H,44,56)(H,45,58)(H,46,57)(H,47,60)(H,48,62)(H,49,61)(H,52,53)(H,54,55)(H,63,64)(H4,39,40,42).

What are the key properties of 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 914.97 g/mol, XLogP of -6.07, 29 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18006050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).