4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C33H57N11O11S — CID 18425108

About 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18425108) has the molecular formula C33H57N11O11S and a molecular weight of 815.95 g/mol. Its IUPAC name is 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18425108
• Molecular Formula: C33H57N11O11S
• Molecular Weight: 815.95 g/mol
• Exact Mass: 815.40
• IUPAC Name: 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C33H57N11O11S/c1-17(2)14-21(28(50)39-16-25(46)44-12-5-7-23(44)31(53)41-20(32(54)55)6-4-11-38-33(36)37)43-29(51)19(8-9-26(47)48)40-30(52)22(15-24(35)45)42-27(49)18(34)10-13-56-3/h17-23H,4-16,34H2,1-3H3,(H2,35,45)(H,39,50)(H,40,52)(H,41,53)(H,42,49)(H,43,51)(H,47,48)(H,54,55)(H4,36,37,38)
• InChIKey: KQVHEHVAAIGRIW-UHFFFAOYSA-N
• XLogP: -3.96
• TPSA: 373.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.95
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18425108) is 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KQVHEHVAAIGRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N11O11S/c1-17(2)14-21(28(50)39-16-25(46)44-12-5-7-23(44)31(53)41-20(32(54)55)6-4-11-38-33(36)37)43-29(51)19(8-9-26(47)48)40-30(52)22(15-24(35)45)42-27(49)18(34)10-13-56-3/h17-23H,4-16,34H2,1-3H3,(H2,35,45)(H,39,50)(H,40,52)(H,41,53)(H,42,49)(H,43,51)(H,47,48)(H,54,55)(H4,36,37,38).

What are the key properties of 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 815.95 g/mol, XLogP of -3.96, 26 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18425108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).