(2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid

C42H57ClN6O11S — CID 67543425

IUPAC(2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O
InChIInChI=1S/C42H57ClN6O11S/c1-5-27-24-42(27,47-36(50)33-23-30(58-35-21-20-28(43)25-45-35)26-49(33)40(55)60-41(2,3)4)38(53)48-61(56,57)34-19-13-12-17-31(34)44-22-14-8-6-7-9-18-32(37(51)52)46-39(54)59-29-15-10-11-16-29/h5,12-13,17,19-21,25,27,29-30,32-33,44H,1,6-11,14-16,18,22-24,26H2,2-4H3,(H,46,54)(H,47,50)(H,48,53)(H,51,52)/t27?,30-,32+,33+,42?/m1/s1
InChIKeyVQEBLHGUIPGJCV-JNJWHVPKSA-N
MW889.47 g/mol
LogP5.93
Rot. Bonds20

About (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid

(2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid (PubChem CID 67543425) has the molecular formula C42H57ClN6O11S and a molecular weight of 889.47 g/mol. Its IUPAC name is (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid.

Molecular Properties

Compound Name(2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid
PubChem CID67543425
Molecular FormulaC42H57ClN6O11S
Molecular Weight889.47 g/mol
Exact Mass888.35
IUPAC Name(2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O
InChIInChI=1S/C42H57ClN6O11S/c1-5-27-24-42(27,47-36(50)33-23-30(58-35-21-20-28(43)25-45-35)26-49(33)40(55)60-41(2,3)4)38(53)48-61(56,57)34-19-13-12-17-31(34)44-22-14-8-6-7-9-18-32(37(51)52)46-39(54)59-29-15-10-11-16-29/h5,12-13,17,19-21,25,27,29-30,32-33,44H,1,6-11,14-16,18,22-24,26H2,2-4H3,(H,46,54)(H,47,50)(H,48,53)(H,51,52)/t27?,30-,32+,33+,42?/m1/s1
InChIKeyVQEBLHGUIPGJCV-JNJWHVPKSA-N
XLogP5.93
TPSA231.66 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.47
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid with MolForge

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Related Compounds

tert-butyl (2S)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143738872
tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
CID 158271653
(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
CID 59493379
tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate
CID 160858573
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-[(9-methoxy-9-oxononyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
CID 162134961
2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid
CID 59493539
tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 87439694
4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid
CID 59493873
cyclopentyl N-[(2S)-1-[(2S,4R)-4-(6-chloro-2-phenylpyrimidin-4-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-phenyl-6-(trimethylsilylmethylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;trimethylsilylmethanamine
CID 160794102
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163935025
1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-quinolin-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68618495

Frequently Asked Questions

What is the IUPAC name of (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid?
The IUPAC name of (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid (CID 67543425) is (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid.
What is the SMILES notation for (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid?
The canonical SMILES for (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O.
What is the InChIKey of (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid?
The InChIKey is VQEBLHGUIPGJCV-JNJWHVPKSA-N. The full InChI is InChI=1S/C42H57ClN6O11S/c1-5-27-24-42(27,47-36(50)33-23-30(58-35-21-20-28(43)25-45-35)26-49(33)40(55)60-41(2,3)4)38(53)48-61(56,57)34-19-13-12-17-31(34)44-22-14-8-6-7-9-18-32(37(51)52)46-39(54)59-29-15-10-11-16-29/h5,12-13,17,19-21,25,27,29-30,32-33,44H,1,6-11,14-16,18,22-24,26H2,2-4H3,(H,46,54)(H,47,50)(H,48,53)(H,51,52)/t27?,30-,32+,33+,42?/m1/s1.
What are the key properties of (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid?
(2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid has a molecular weight of 889.47 g/mol, XLogP of 5.93, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid is sourced from PubChem (CID 67543425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).