1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C31H53N9O7 — CID 22572687

About 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 22572687) has the molecular formula C31H53N9O7 and a molecular weight of 663.82 g/mol. Its IUPAC name is 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22572687
• Molecular Formula: C31H53N9O7
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.41
• IUPAC Name: 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)C(C)C
• InChI: InChI=1S/C31H53N9O7/c1-17(2)23(32)25(41)37-24(18(3)4)26(42)36-19(9-5-13-35-31(33)34)27(43)38-14-6-10-20(38)28(44)39-15-7-11-21(39)29(45)40-16-8-12-22(40)30(46)47/h17-24H,5-16,32H2,1-4H3,(H,36,42)(H,37,41)(H,46,47)(H4,33,34,35)
• InChIKey: MOOXSHPRZMFHRD-UHFFFAOYSA-N
• XLogP: -1.29
• TPSA: 246.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 22572687) is 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is MOOXSHPRZMFHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N9O7/c1-17(2)23(32)25(41)37-24(18(3)4)26(42)36-19(9-5-13-35-31(33)34)27(43)38-14-6-10-20(38)28(44)39-15-7-11-21(39)29(45)40-16-8-12-22(40)30(46)47/h17-24H,5-16,32H2,1-4H3,(H,36,42)(H,37,41)(H,46,47)(H4,33,34,35).

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

1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 663.82 g/mol, XLogP of -1.29, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22572687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).