(5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

C89H137N17O28P2S — CID 138459976

About (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

(5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 138459976) has the molecular formula C89H137N17O28P2S and a molecular weight of 1987.18 g/mol. Its IUPAC name is (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
• PubChem CID: 138459976
• Molecular Formula: C89H137N17O28P2S
• Molecular Weight: 1987.18 g/mol
• Exact Mass: 1985.90
• IUPAC Name: (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NCCCCCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@H](N)CSC2CC(=O)N(CC3CCC(C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)CC3)C2=O)C(N)=O)cc1
• InChI: InChI=1S/C89H137N17O28P2S/c1-61-16-6-7-18-68(61)105-88(123)101-66-31-26-62(27-32-66)56-79(113)103-71(20-9-11-40-93-74(108)33-28-63-17-14-39-92-58-63)86(121)104-70(21-13-23-81(115)116)85(120)100-41-10-4-2-3-5-22-73(107)94-44-48-131-52-53-132-49-45-95-75(109)34-35-76(110)96-46-50-133-54-55-134-51-47-97-77(111)36-37-78(112)102-69(82(91)117)19-8-12-42-99-84(119)67(90)60-137-72-57-80(114)106(87(72)122)59-64-24-29-65(30-25-64)83(118)98-43-15-38-89(124,135(125,126)127)136(128,129)130/h6-7,14,16-18,26-28,31-33,39,58,64-65,67,69-72,124H,2-5,8-13,15,19-25,29-30,34-38,40-57,59-60,90H2,1H3,(H2,91,117)(H,93,108)(H,94,107)(H,95,109)(H,96,110)(H,97,111)(H,98,118)(H,99,119)(H,100,120)(H,102,112)(H,103,113)(H,104,121)(H,115,116)(H2,101,105,123)(H2,125,126,127)(H2,128,129,130)/b33-28+/t64?,65?,67-,69+,70+,71+,72?/m1/s1
• InChIKey: ZXTWICDCRPAFQD-SNVHRJQSSA-N
• XLogP: 1.50
• TPSA: 690.12 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 71
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.18
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 138459976) is (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NCCCCCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@H](N)CSC2CC(=O)N(CC3CCC(C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)CC3)C2=O)C(N)=O)cc1.

What is the InChIKey of (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The InChIKey is ZXTWICDCRPAFQD-SNVHRJQSSA-N. The full InChI is InChI=1S/C89H137N17O28P2S/c1-61-16-6-7-18-68(61)105-88(123)101-66-31-26-62(27-32-66)56-79(113)103-71(20-9-11-40-93-74(108)33-28-63-17-14-39-92-58-63)86(121)104-70(21-13-23-81(115)116)85(120)100-41-10-4-2-3-5-22-73(107)94-44-48-131-52-53-132-49-45-95-75(109)34-35-76(110)96-46-50-133-54-55-134-51-47-97-77(111)36-37-78(112)102-69(82(91)117)19-8-12-42-99-84(119)67(90)60-137-72-57-80(114)106(87(72)122)59-64-24-29-65(30-25-64)83(118)98-43-15-38-89(124,135(125,126)127)136(128,129)130/h6-7,14,16-18,26-28,31-33,39,58,64-65,67,69-72,124H,2-5,8-13,15,19-25,29-30,34-38,40-57,59-60,90H2,1H3,(H2,91,117)(H,93,108)(H,94,107)(H,95,109)(H,96,110)(H,97,111)(H,98,118)(H,99,119)(H,100,120)(H,102,112)(H,103,113)(H,104,121)(H,115,116)(H2,101,105,123)(H2,125,126,127)(H2,128,129,130)/b33-28+/t64?,65?,67-,69+,70+,71+,72?/m1/s1.

What are the key properties of (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

(5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 1987.18 g/mol, XLogP of 1.50, 71 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[8-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[[4-[(4-hydroxy-4,4-diphosphonobutyl)carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 138459976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).