1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C42H72N12O15 — CID 73299943

About 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 73299943) has the molecular formula C42H72N12O15 and a molecular weight of 985.11 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 73299943
• Molecular Formula: C42H72N12O15
• Molecular Weight: 985.11 g/mol
• Exact Mass: 984.52
• IUPAC Name: 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)CN)C(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C42H72N12O15/c1-20(2)15-25(49-37(64)26(17-32(59)60)50-35(62)24(11-12-31(57)58)48-39(66)33(22(5)6)53-30(56)18-43)36(63)52-28(19-55)38(65)47-23(9-7-13-46-42(44)45)34(61)51-27(16-21(3)4)40(67)54-14-8-10-29(54)41(68)69/h20-29,33,55H,7-19,43H2,1-6H3,(H,47,65)(H,48,66)(H,49,64)(H,50,62)(H,51,61)(H,52,63)(H,53,56)(H,57,58)(H,59,60)(H,68,69)(H4,44,45,46)
• InChIKey: ZGMYLZXLJSVOJD-UHFFFAOYSA-N
• XLogP: -4.45
• TPSA: 446.56 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.11
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	14
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 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 73299943) is 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)CN)C(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZGMYLZXLJSVOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N12O15/c1-20(2)15-25(49-37(64)26(17-32(59)60)50-35(62)24(11-12-31(57)58)48-39(66)33(22(5)6)53-30(56)18-43)36(63)52-28(19-55)38(65)47-23(9-7-13-46-42(44)45)34(61)51-27(16-21(3)4)40(67)54-14-8-10-29(54)41(68)69/h20-29,33,55H,7-19,43H2,1-6H3,(H,47,65)(H,48,66)(H,49,64)(H,50,62)(H,51,61)(H,52,63)(H,53,56)(H,57,58)(H,59,60)(H,68,69)(H4,44,45,46).

What are the key properties of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 985.11 g/mol, XLogP of -4.45, 31 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 73299943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).