4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C25H36N8O8 — CID 19944081

About 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 19944081) has the molecular formula C25H36N8O8 and a molecular weight of 576.61 g/mol. Its IUPAC name is 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 19944081
• Molecular Formula: C25H36N8O8
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.27
• IUPAC Name: 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C25H36N8O8/c26-15(10-13-11-30-16-5-2-1-4-14(13)16)21(37)31-18(7-8-20(35)36)23(39)32-17(6-3-9-29-25(27)28)22(38)33-19(12-34)24(40)41/h1-2,4-5,11,15,17-19,30,34H,3,6-10,12,26H2,(H,31,37)(H,32,39)(H,33,38)(H,35,36)(H,40,41)(H4,27,28,29)
• InChIKey: QWIKNOOTPZNTAI-UHFFFAOYSA-N
• XLogP: -2.51
• TPSA: 288.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	10
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 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 19944081) is 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is QWIKNOOTPZNTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O8/c26-15(10-13-11-30-16-5-2-1-4-14(13)16)21(37)31-18(7-8-20(35)36)23(39)32-17(6-3-9-29-25(27)28)22(38)33-19(12-34)24(40)41/h1-2,4-5,11,15,17-19,30,34H,3,6-10,12,26H2,(H,31,37)(H,32,39)(H,33,38)(H,35,36)(H,40,41)(H4,27,28,29).

What are the key properties of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 576.61 g/mol, XLogP of -2.51, 17 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19944081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).