4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H35N7O8S — CID 18242871

About 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18242871) has the molecular formula C23H35N7O8S and a molecular weight of 569.64 g/mol. Its IUPAC name is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18242871
• Molecular Formula: C23H35N7O8S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.23
• IUPAC Name: 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C23H35N7O8S/c24-14(2-1-9-27-23(25)26)19(34)28-15(7-8-18(32)33)20(35)29-16(10-12-3-5-13(31)6-4-12)21(36)30-17(11-39)22(37)38/h3-6,14-17,31,39H,1-2,7-11,24H2,(H,28,34)(H,29,35)(H,30,36)(H,32,33)(H,37,38)(H4,25,26,27)
• InChIKey: FMZZBRNAEJNIHX-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 272.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18242871) is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FMZZBRNAEJNIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O8S/c24-14(2-1-9-27-23(25)26)19(34)28-15(7-8-18(32)33)20(35)29-16(10-12-3-5-13(31)6-4-12)21(36)30-17(11-39)22(37)38/h3-6,14-17,31,39H,1-2,7-11,24H2,(H,28,34)(H,29,35)(H,30,36)(H,32,33)(H,37,38)(H4,25,26,27).

What are the key properties of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 569.64 g/mol, XLogP of -2.35, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18242871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).