1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C23H38N10O10 — CID 22461958

About 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22461958) has the molecular formula C23H38N10O10 and a molecular weight of 614.62 g/mol. Its IUPAC name is 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22461958
• Molecular Formula: C23H38N10O10
• Molecular Weight: 614.62 g/mol
• Exact Mass: 614.28
• IUPAC Name: 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H38N10O10/c24-9-16(35)30-11(3-1-5-28-23(26)27)19(39)29-10-17(36)31-12(8-18(37)38)20(40)32-13(7-15(25)34)21(41)33-6-2-4-14(33)22(42)43/h11-14H,1-10,24H2,(H2,25,34)(H,29,39)(H,30,35)(H,31,36)(H,32,40)(H,37,38)(H,42,43)(H4,26,27,28)
• InChIKey: CWAHAVYVGPRZJU-UHFFFAOYSA-N
• XLogP: -6.01
• TPSA: 344.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 22461958) is 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is CWAHAVYVGPRZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N10O10/c24-9-16(35)30-11(3-1-5-28-23(26)27)19(39)29-10-17(36)31-12(8-18(37)38)20(40)32-13(7-15(25)34)21(41)33-6-2-4-14(33)22(42)43/h11-14H,1-10,24H2,(H2,25,34)(H,29,39)(H,30,35)(H,31,36)(H,32,40)(H,37,38)(H,42,43)(H4,26,27,28).

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

1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 614.62 g/mol, XLogP of -6.01, 18 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22461958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).