1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C41H69N11O10S — CID 23368938

About 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 23368938) has the molecular formula C41H69N11O10S and a molecular weight of 908.14 g/mol. Its IUPAC name is 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 23368938
• Molecular Formula: C41H69N11O10S
• Molecular Weight: 908.14 g/mol
• Exact Mass: 907.49
• IUPAC Name: 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CSCCC(N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)C(C)O
• InChI: InChI=1S/C41H69N11O10S/c1-23(2)22-27(47-35(56)29-12-7-18-50(29)39(60)32(24(3)53)48-33(54)25(42)15-21-63-4)37(58)49-17-6-11-28(49)34(55)46-26(10-5-16-45-41(43)44)36(57)51-19-8-13-30(51)38(59)52-20-9-14-31(52)40(61)62/h23-32,53H,5-22,42H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,61,62)(H4,43,44,45)
• InChIKey: VBHLLYQLACOXDG-UHFFFAOYSA-N
• XLogP: -1.95
• TPSA: 316.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.14
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	8
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 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 23368938) is 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CSCCC(N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)C(C)O.

What is the InChIKey of 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VBHLLYQLACOXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H69N11O10S/c1-23(2)22-27(47-35(56)29-12-7-18-50(29)39(60)32(24(3)53)48-33(54)25(42)15-21-63-4)37(58)49-17-6-11-28(49)34(55)46-26(10-5-16-45-41(43)44)36(57)51-19-8-13-30(51)38(59)52-20-9-14-31(52)40(61)62/h23-32,53H,5-22,42H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,61,62)(H4,43,44,45).

What are the key properties of 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 908.14 g/mol, XLogP of -1.95, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[1-[2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23368938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).