(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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

C82H123N17O28P2S — CID 135291919

About (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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 135291919) has the molecular formula C82H123N17O28P2S and a molecular weight of 1888.99 g/mol. Its IUPAC name is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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: 135291919
• Molecular Formula: C82H123N17O28P2S
• Molecular Weight: 1888.99 g/mol
• Exact Mass: 1887.79
• IUPAC Name: (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@H](N)CSC3CC(=O)N(CC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C3=O)C(N)=O)CCCCC2)cc1
• InChI: InChI=1S/C82H123N17O28P2S/c1-55-14-3-4-16-60(55)97-80(116)93-58-24-21-56(22-25-58)50-70(105)95-62(18-6-9-35-86-65(100)26-23-57-15-12-34-85-52-57)76(112)96-63(19-11-20-73(108)109)77(113)98-81(31-7-2-8-32-81)79(115)92-41-45-127-49-48-126-43-39-89-67(102)28-27-66(101)88-38-42-124-46-47-125-44-40-90-68(103)29-30-69(104)94-61(74(84)110)17-5-10-36-91-75(111)59(83)54-130-64-51-72(107)99(78(64)114)53-71(106)87-37-13-33-82(117,128(118,119)120)129(121,122)123/h3-4,12,14-16,21-26,34,52,59,61-64,117H,2,5-11,13,17-20,27-33,35-51,53-54,83H2,1H3,(H2,84,110)(H,86,100)(H,87,106)(H,88,101)(H,89,102)(H,90,103)(H,91,111)(H,92,115)(H,94,104)(H,95,105)(H,96,112)(H,98,113)(H,108,109)(H2,93,97,116)(H2,118,119,120)(H2,121,122,123)/b26-23+/t59-,61+,62+,63+,64?/m1/s1
• InChIKey: FNDPWHZXAZMJQB-LBNFQREVSA-N
• XLogP: -0.95
• TPSA: 690.12 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 64
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.99
LogP ≤ 5	-0.95
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-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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 135291919) is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@H](N)CSC3CC(=O)N(CC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C3=O)C(N)=O)CCCCC2)cc1.

What is the InChIKey of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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 FNDPWHZXAZMJQB-LBNFQREVSA-N. The full InChI is InChI=1S/C82H123N17O28P2S/c1-55-14-3-4-16-60(55)97-80(116)93-58-24-21-56(22-25-58)50-70(105)95-62(18-6-9-35-86-65(100)26-23-57-15-12-34-85-52-57)76(112)96-63(19-11-20-73(108)109)77(113)98-81(31-7-2-8-32-81)79(115)92-41-45-127-49-48-126-43-39-89-67(102)28-27-66(101)88-38-42-124-46-47-125-44-40-90-68(103)29-30-69(104)94-61(74(84)110)17-5-10-36-91-75(111)59(83)54-130-64-51-72(107)99(78(64)114)53-71(106)87-37-13-33-82(117,128(118,119)120)129(121,122)123/h3-4,12,14-16,21-26,34,52,59,61-64,117H,2,5-11,13,17-20,27-33,35-51,53-54,83H2,1H3,(H2,84,110)(H,86,100)(H,87,106)(H,88,101)(H,89,102)(H,90,103)(H,91,111)(H,92,115)(H,94,104)(H,95,105)(H,96,112)(H,98,113)(H,108,109)(H2,93,97,116)(H2,118,119,120)(H2,121,122,123)/b26-23+/t59-,61+,62+,63+,64?/m1/s1.

What are the key properties of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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 1888.99 g/mol, XLogP of -0.95, 64 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]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 135291919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).