2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid

C40H72N14O12S — CID 18942733

About 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18942733) has the molecular formula C40H72N14O12S and a molecular weight of 973.17 g/mol. Its IUPAC name is 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18942733
• Molecular Formula: C40H72N14O12S
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.52
• IUPAC Name: 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)O
• InChI: InChI=1S/C40H72N14O12S/c1-5-20(2)31(38(64)54-16-9-12-27(54)36(62)49-23(11-8-15-47-40(45)46)32(58)50-24(39(65)66)13-17-67-4)53-35(61)26(19-29(43)57)51-33(59)22(10-6-7-14-41)48-34(60)25(18-28(42)56)52-37(63)30(44)21(3)55/h20-27,30-31,55H,5-19,41,44H2,1-4H3,(H2,42,56)(H2,43,57)(H,48,60)(H,49,62)(H,50,58)(H,51,59)(H,52,63)(H,53,61)(H,65,66)(H4,45,46,47)
• InChIKey: MZJCIWSHECISNF-UHFFFAOYSA-N
• XLogP: -5.59
• TPSA: 455.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	-5.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18942733) is 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(N)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)O.

What is the InChIKey of 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is MZJCIWSHECISNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N14O12S/c1-5-20(2)31(38(64)54-16-9-12-27(54)36(62)49-23(11-8-15-47-40(45)46)32(58)50-24(39(65)66)13-17-67-4)53-35(61)26(19-29(43)57)51-33(59)22(10-6-7-14-41)48-34(60)25(18-28(42)56)52-37(63)30(44)21(3)55/h20-27,30-31,55H,5-19,41,44H2,1-4H3,(H2,42,56)(H2,43,57)(H,48,60)(H,49,62)(H,50,58)(H,51,59)(H,52,63)(H,53,61)(H,65,66)(H4,45,46,47).

What are the key properties of 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 973.17 g/mol, XLogP of -5.59, 32 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-[[4-amino-2-[[6-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18942733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).