1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

C25H36N8O6 — CID 22651199

About 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22651199) has the molecular formula C25H36N8O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22651199
• Molecular Formula: C25H36N8O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.28
• IUPAC Name: 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C25H36N8O6/c26-16(6-3-9-29-25(27)28)21(35)31-18(11-14-12-30-17-7-2-1-5-15(14)17)22(36)32-19(13-34)23(37)33-10-4-8-20(33)24(38)39/h1-2,5,7,12,16,18-20,30,34H,3-4,6,8-11,13,26H2,(H,31,35)(H,32,36)(H,38,39)(H4,27,28,29)
• InChIKey: PEJFKMFZMVKPKQ-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 242.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	8
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 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (CID 22651199) is 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is PEJFKMFZMVKPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O6/c26-16(6-3-9-29-25(27)28)21(35)31-18(11-14-12-30-17-7-2-1-5-15(14)17)22(36)32-19(13-34)23(37)33-10-4-8-20(33)24(38)39/h1-2,5,7,12,16,18-20,30,34H,3-4,6,8-11,13,26H2,(H,31,35)(H,32,36)(H,38,39)(H4,27,28,29).

What are the key properties of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 544.61 g/mol, XLogP of -1.87, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22651199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).