4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C32H51N11O12 — CID 19027449

About 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 19027449) has the molecular formula C32H51N11O12 and a molecular weight of 781.82 g/mol. Its IUPAC name is 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 19027449
• Molecular Formula: C32H51N11O12
• Molecular Weight: 781.82 g/mol
• Exact Mass: 781.37
• IUPAC Name: 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C32H51N11O12/c33-10-2-1-4-19(34)27(50)42-21(12-17-6-8-18(45)9-7-17)29(52)39-14-24(46)40-20(5-3-11-37-32(35)36)28(51)38-15-25(47)41-22(13-26(48)49)30(53)43-23(16-44)31(54)55/h6-9,19-23,44-45H,1-5,10-16,33-34H2,(H,38,51)(H,39,52)(H,40,46)(H,41,47)(H,42,50)(H,43,53)(H,48,49)(H,54,55)(H4,35,36,37)
• InChIKey: UHACJCPXUJAWNT-UHFFFAOYSA-N
• XLogP: -5.83
• TPSA: 406.10 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.82
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 19027449) is 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is UHACJCPXUJAWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N11O12/c33-10-2-1-4-19(34)27(50)42-21(12-17-6-8-18(45)9-7-17)29(52)39-14-24(46)40-20(5-3-11-37-32(35)36)28(51)38-15-25(47)41-22(13-26(48)49)30(53)43-23(16-44)31(54)55/h6-9,19-23,44-45H,1-5,10-16,33-34H2,(H,38,51)(H,39,52)(H,40,46)(H,41,47)(H,42,50)(H,43,53)(H,48,49)(H,54,55)(H4,35,36,37).

What are the key properties of 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 781.82 g/mol, XLogP of -5.83, 26 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19027449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).