1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

C23H39N9O10 — CID 5052388

About 1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 5052388) has the molecular formula C23H39N9O10 and a molecular weight of 601.62 g/mol. Its IUPAC name is 1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 5052388
• Molecular Formula: C23H39N9O10
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.28
• IUPAC Name: 1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CNCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H39N9O10/c1-26-9-16(34)29-12(4-2-6-27-23(24)25)19(38)28-10-17(35)30-13(8-18(36)37)20(39)31-14(11-33)21(40)32-7-3-5-15(32)22(41)42/h12-15,26,33H,2-11H2,1H3,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,24,25,27)
• InChIKey: KYOPEKNSPWYXTK-UHFFFAOYSA-N
• XLogP: -5.63
• TPSA: 307.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	-5.63
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-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (CID 5052388) is 1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is CNCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KYOPEKNSPWYXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N9O10/c1-26-9-16(34)29-12(4-2-6-27-23(24)25)19(38)28-10-17(35)30-13(8-18(36)37)20(39)31-14(11-33)21(40)32-7-3-5-15(32)22(41)42/h12-15,26,33H,2-11H2,1H3,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,24,25,27).

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

1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 601.62 g/mol, XLogP of -5.63, 18 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-carboxy-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5052388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).