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

C26H38N8O8 — CID 22699411

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

4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22699411) has the molecular formula C26H38N8O8 and a molecular weight of 590.64 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22699411
• Molecular Formula: C26H38N8O8
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.28
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C26H38N8O8/c1-13(35)21(25(41)42)34-23(39)18(7-4-10-30-26(28)29)32-24(40)19(33-22(38)16(27)8-9-20(36)37)11-14-12-31-17-6-3-2-5-15(14)17/h2-3,5-6,12-13,16,18-19,21,31,35H,4,7-11,27H2,1H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)(H,41,42)(H4,28,29,30)
• InChIKey: OQAPDBRNYSTRQH-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 288.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	-2.12
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-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22699411) is 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is OQAPDBRNYSTRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O8/c1-13(35)21(25(41)42)34-23(39)18(7-4-10-30-26(28)29)32-24(40)19(33-22(38)16(27)8-9-20(36)37)11-14-12-31-17-6-3-2-5-15(14)17/h2-3,5-6,12-13,16,18-19,21,31,35H,4,7-11,27H2,1H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)(H,41,42)(H4,28,29,30).

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

4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 590.64 g/mol, XLogP of -2.12, 17 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22699411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).