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

C43H59ClN6O11S — CID 143738872

IUPACtert-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2ccc(Cl)cn2)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)OC
InChIInChI=1S/C43H59ClN6O11S/c1-6-28-25-43(28,48-37(51)34-24-31(59-36-22-21-29(44)26-46-36)27-50(34)41(55)61-42(2,3)4)39(53)49-62(56,57)35-20-14-13-18-32(35)45-23-15-9-7-8-10-19-33(38(52)58-5)47-40(54)60-30-16-11-12-17-30/h6,13-14,18,20-22,26,28,30-31,33-34,45H,1,7-12,15-17,19,23-25,27H2,2-5H3,(H,47,54)(H,48,51)(H,49,53)/t28-,31?,33+,34+,43-/m1/s1
InChIKeySWAFPFSIORYMJU-DZYSYJTMSA-N
MW903.50 g/mol
LogP6.02
Rot. Bonds20

About 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

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 (PubChem CID 143738872) has the molecular formula C43H59ClN6O11S and a molecular weight of 903.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143738872
Molecular FormulaC43H59ClN6O11S
Molecular Weight903.50 g/mol
Exact Mass902.37
IUPAC Nametert-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2ccc(Cl)cn2)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)OC
InChIInChI=1S/C43H59ClN6O11S/c1-6-28-25-43(28,48-37(51)34-24-31(59-36-22-21-29(44)26-46-36)27-50(34)41(55)61-42(2,3)4)39(53)49-62(56,57)35-20-14-13-18-32(35)45-23-15-9-7-8-10-19-33(38(52)58-5)47-40(54)60-30-16-11-12-17-30/h6,13-14,18,20-22,26,28,30-31,33-34,45H,1,7-12,15-17,19,23-25,27H2,2-5H3,(H,47,54)(H,48,51)(H,49,53)/t28-,31?,33+,34+,43-/m1/s1
InChIKeySWAFPFSIORYMJU-DZYSYJTMSA-N
XLogP6.02
TPSA220.66 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.50
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
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
(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)-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
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
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
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
tert-butyl (2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(8-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 129082596

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2ccc(Cl)cn2)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is SWAFPFSIORYMJU-DZYSYJTMSA-N. The full InChI is InChI=1S/C43H59ClN6O11S/c1-6-28-25-43(28,48-37(51)34-24-31(59-36-22-21-29(44)26-46-36)27-50(34)41(55)61-42(2,3)4)39(53)49-62(56,57)35-20-14-13-18-32(35)45-23-15-9-7-8-10-19-33(38(52)58-5)47-40(54)60-30-16-11-12-17-30/h6,13-14,18,20-22,26,28,30-31,33-34,45H,1,7-12,15-17,19,23-25,27H2,2-5H3,(H,47,54)(H,48,51)(H,49,53)/t28-,31?,33+,34+,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 903.50 g/mol, XLogP of 6.02, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143738872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).