(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C79H118N16O28S — CID 121462293

About (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 121462293) has the molecular formula C79H118N16O28S and a molecular weight of 1771.96 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 121462293
• Molecular Formula: C79H118N16O28S
• Molecular Weight: 1771.96 g/mol
• Exact Mass: 1770.80
• IUPAC Name: (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C1=O
• InChI: InChI=1S/C79H118N16O28S/c1-50(96)93(121)40-19-7-16-37-82-62(98)30-32-66(102)94(122)41-20-8-17-38-83-63(99)31-33-67(103)95(123)42-21-9-18-39-84-64(100)35-43-92-68(104)47-60(75(92)113)124-49-59(78(118)119)89-74(112)58(46-70(107)108)87-71(109)53(80)48-85-72(110)56(44-51-22-10-5-11-23-51)88-73(111)57(45-52-24-12-6-13-25-52)86-65(101)26-14-3-2-4-15-36-81-61(97)29-27-54(76(114)115)90-79(120)91-55(77(116)117)28-34-69(105)106/h5-6,10-13,22-25,53-60,121-123H,2-4,7-9,14-21,26-49,80H2,1H3,(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H,85,110)(H,86,101)(H,87,109)(H,88,111)(H,89,112)(H,105,106)(H,107,108)(H,114,115)(H,116,117)(H,118,119)(H2,90,91,120)/t53-,54-,55-,56-,57-,58-,59-,60?/m0/s1
• InChIKey: IRJPQEZZIRURPU-QNIIGICVSA-N
• XLogP: -0.93
• TPSA: 674.55 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 65
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.96
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 121462293) is (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C1=O.

What is the InChIKey of (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is IRJPQEZZIRURPU-QNIIGICVSA-N. The full InChI is InChI=1S/C79H118N16O28S/c1-50(96)93(121)40-19-7-16-37-82-62(98)30-32-66(102)94(122)41-20-8-17-38-83-63(99)31-33-67(103)95(123)42-21-9-18-39-84-64(100)35-43-92-68(104)47-60(75(92)113)124-49-59(78(118)119)89-74(112)58(46-70(107)108)87-71(109)53(80)48-85-72(110)56(44-51-22-10-5-11-23-51)88-73(111)57(45-52-24-12-6-13-25-52)86-65(101)26-14-3-2-4-15-36-81-61(97)29-27-54(76(114)115)90-79(120)91-55(77(116)117)28-34-69(105)106/h5-6,10-13,22-25,53-60,121-123H,2-4,7-9,14-21,26-49,80H2,1H3,(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H,85,110)(H,86,101)(H,87,109)(H,88,111)(H,89,112)(H,105,106)(H,107,108)(H,114,115)(H,116,117)(H,118,119)(H2,90,91,120)/t53-,54-,55-,56-,57-,58-,59-,60?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1771.96 g/mol, XLogP of -0.93, 65 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[[(2S)-3-[[(2S)-1-[[(1R)-2-[1-[3-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-amino-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 121462293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).