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

C20H35N7O7 — CID 18246452

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

2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 18246452) has the molecular formula C20H35N7O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• PubChem CID: 18246452
• Molecular Formula: C20H35N7O7
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.26
• IUPAC Name: 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H35N7O7/c1-10(2)15(17(31)25-12(19(33)34)9-14(28)29)26-16(30)13-6-4-8-27(13)18(32)11(21)5-3-7-24-20(22)23/h10-13,15H,3-9,21H2,1-2H3,(H,25,31)(H,26,30)(H,28,29)(H,33,34)(H4,22,23,24)
• InChIKey: AVUWCNVUNCUDLC-UHFFFAOYSA-N
• XLogP: -2.46
• TPSA: 243.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 18246452) is 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O.

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

The InChIKey is AVUWCNVUNCUDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O7/c1-10(2)15(17(31)25-12(19(33)34)9-14(28)29)26-16(30)13-6-4-8-27(13)18(32)11(21)5-3-7-24-20(22)23/h10-13,15H,3-9,21H2,1-2H3,(H,25,31)(H,26,30)(H,28,29)(H,33,34)(H4,22,23,24).

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

2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 485.54 g/mol, XLogP of -2.46, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18246452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).