(2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid

C38H54N4O16S2 — CID 158743136

About (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid

(2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid (PubChem CID 158743136) has the molecular formula C38H54N4O16S2 and a molecular weight of 887.00 g/mol. Its IUPAC name is (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid
• PubChem CID: 158743136
• Molecular Formula: C38H54N4O16S2
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.30
• IUPAC Name: (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid
• SMILES: CC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(CNNCCCC[C@H](CC(=O)CCCCC(=O)O)C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C38H54N4O16S2/c1-23(43)58-14-15-59-60-22-30(38(56)57)42-36(53)27(19-34(49)50)18-31(45)29(20-35(51)52)41-32(46)16-24-9-11-25(12-10-24)21-40-39-13-5-4-6-26(37(54)55)17-28(44)7-2-3-8-33(47)48/h9-12,26-27,29-30,39-40H,2-8,13-22H2,1H3,(H,41,46)(H,42,53)(H,47,48)(H,49,50)(H,51,52)(H,54,55)(H,56,57)/t26-,27+,29+,30+/m1/s1
• InChIKey: ZKOCFEVASYAAJP-QMGVEFKFSA-N
• XLogP: 1.82
• TPSA: 329.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.00
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid?

The IUPAC name of (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid (CID 158743136) is (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid.

What is the SMILES notation for (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid?

The canonical SMILES for (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid is CC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(CNNCCCC[C@H](CC(=O)CCCCC(=O)O)C(=O)O)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid?

The InChIKey is ZKOCFEVASYAAJP-QMGVEFKFSA-N. The full InChI is InChI=1S/C38H54N4O16S2/c1-23(43)58-14-15-59-60-22-30(38(56)57)42-36(53)27(19-34(49)50)18-31(45)29(20-35(51)52)41-32(46)16-24-9-11-25(12-10-24)21-40-39-13-5-4-6-26(37(54)55)17-28(44)7-2-3-8-33(47)48/h9-12,26-27,29-30,39-40H,2-8,13-22H2,1H3,(H,41,46)(H,42,53)(H,47,48)(H,49,50)(H,51,52)(H,54,55)(H,56,57)/t26-,27+,29+,30+/m1/s1.

What are the key properties of (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid?

(2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid has a molecular weight of 887.00 g/mol, XLogP of 1.82, 35 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[2-[[4-[2-[[(2S,5S)-6-[[(1R)-2-(2-acetyloxyethyldisulfanyl)-1-carboxyethyl]amino]-1-carboxy-5-(carboxymethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethyl]phenyl]methyl]hydrazinyl]butyl]-4-oxononanedioic acid is sourced from PubChem (CID 158743136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).