cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid

C99H103N9O25S2 — CID 165093601

IUPACcis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid
SMILESCCOC(=O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(CC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(NC(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1.Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2cc(CCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C1=O
InChIInChI=1S/C51H50N4O15S2.C48H53N5O10/c1-3-69-48(62)31-54(42-26-25-41(38-10-6-7-11-39(38)42)53(30-47(60)61)71(65,66)36-20-15-33(16-21-36)28-32(2)56)72(67,68)37-22-17-34(18-23-37)52-46(59)14-5-4-8-27-70-45-13-9-12-40-49(45)51(64)55(50(40)63)43-24-19-35(57)29-44(43)58;1-28-10-8-14-33-31(28)21-23-52(45(58)34-12-5-6-13-35(34)48(61)62)38(33)26-51-25-30-24-29(17-18-32(30)44(51)57)11-4-2-3-7-22-49-41(55)27-63-39-16-9-15-36-42(39)47(60)53(46(36)59)37-19-20-40(54)50-43(37)56/h6-7,9-13,15-18,20-23,25-26,43H,3-5,8,14,19,24,27-31H2,1-2H3,(H,52,59)(H,60,61);8-10,14-18,24,34-35,37-38H,2-7,11-13,19-23,25-27H2,1H3,(H,49,55)(H,61,62)(H,50,54,56)/t;34-,35+,37?,38-/m.1/s1
InChIKeyXCYNEQVXIONNSL-ULXCDFIESA-N
MW1883.08 g/mol
LogP10.54
Rot. Bonds37

About cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid

cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid (PubChem CID 165093601) has the molecular formula C99H103N9O25S2 and a molecular weight of 1883.08 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid
PubChem CID165093601
Molecular FormulaC99H103N9O25S2
Molecular Weight1883.08 g/mol
Exact Mass1881.65
IUPAC Namecis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid
SMILESCCOC(=O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(CC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(NC(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1.Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2cc(CCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C1=O
InChIInChI=1S/C51H50N4O15S2.C48H53N5O10/c1-3-69-48(62)31-54(42-26-25-41(38-10-6-7-11-39(38)42)53(30-47(60)61)71(65,66)36-20-15-33(16-21-36)28-32(2)56)72(67,68)37-22-17-34(18-23-37)52-46(59)14-5-4-8-27-70-45-13-9-12-40-49(45)51(64)55(50(40)63)43-24-19-35(57)29-44(43)58;1-28-10-8-14-33-31(28)21-23-52(45(58)34-12-5-6-13-35(34)48(61)62)38(33)26-51-25-30-24-29(17-18-32(30)44(51)57)11-4-2-3-7-22-49-41(55)27-63-39-16-9-15-36-42(39)47(60)53(46(36)59)37-19-20-40(54)50-43(37)56/h6-7,9-13,15-18,20-23,25-26,43H,3-5,8,14,19,24,27-31H2,1-2H3,(H,52,59)(H,60,61);8-10,14-18,24,34-35,37-38H,2-7,11-13,19-23,25-27H2,1H3,(H,49,55)(H,61,62)(H,50,54,56)/t;34-,35+,37?,38-/m.1/s1
InChIKeyXCYNEQVXIONNSL-ULXCDFIESA-N
XLogP10.54
TPSA465.08 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001883.08
LogP ≤ 510.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid (CID 165093601) is cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid is CCOC(=O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(CC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(NC(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1.Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2cc(CCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C1=O.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is XCYNEQVXIONNSL-ULXCDFIESA-N. The full InChI is InChI=1S/C51H50N4O15S2.C48H53N5O10/c1-3-69-48(62)31-54(42-26-25-41(38-10-6-7-11-39(38)42)53(30-47(60)61)71(65,66)36-20-15-33(16-21-36)28-32(2)56)72(67,68)37-22-17-34(18-23-37)52-46(59)14-5-4-8-27-70-45-13-9-12-40-49(45)51(64)55(50(40)63)43-24-19-35(57)29-44(43)58;1-28-10-8-14-33-31(28)21-23-52(45(58)34-12-5-6-13-35(34)48(61)62)38(33)26-51-25-30-24-29(17-18-32(30)44(51)57)11-4-2-3-7-22-49-41(55)27-63-39-16-9-15-36-42(39)47(60)53(46(36)59)37-19-20-40(54)50-43(37)56/h6-7,9-13,15-18,20-23,25-26,43H,3-5,8,14,19,24,27-31H2,1-2H3,(H,52,59)(H,60,61);8-10,14-18,24,34-35,37-38H,2-7,11-13,19-23,25-27H2,1H3,(H,49,55)(H,61,62)(H,50,54,56)/t;34-,35+,37?,38-/m.1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid?
cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 1883.08 g/mol, XLogP of 10.54, 37 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-1-[[6-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;2-[[4-[[4-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]-[4-(2-oxopropyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 165093601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).