tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate

C42H51N5O10S2 — CID 121382128

IUPACtert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCOc1ccc2oc3c(O[C@@H]4C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]5C[C@@H]5C(=O)NS(=O)(=O)C5CC5)NC(=O)OC(C)(C)C)C4)cc(-c4cccs4)nc3c2c1
InChIInChI=1S/C42H51N5O10S2/c1-42(2,3)57-41(51)45-30(12-9-7-5-6-8-11-24-19-28(24)39(49)46-59(52,53)27-15-16-27)40(50)47-23-26(21-32(47)38(43)48)55-34-22-31(35-13-10-18-58-35)44-36-29-20-25(54-4)14-17-33(29)56-37(34)36/h8,10-11,13-14,17-18,20,22,24,26-28,30,32H,5-7,9,12,15-16,19,21,23H2,1-4H3,(H2,43,48)(H,45,51)(H,46,49)/b11-8-/t24-,26-,28+,30+,32+/m1/s1
InChIKeyHVSWEERFJYIOJP-QZFDIMPHSA-N
MW850.03 g/mol
LogP6.20
Rot. Bonds17

About tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate

tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 121382128) has the molecular formula C42H51N5O10S2 and a molecular weight of 850.03 g/mol. Its IUPAC name is tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
PubChem CID121382128
Molecular FormulaC42H51N5O10S2
Molecular Weight850.03 g/mol
Exact Mass849.31
IUPAC Nametert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
SMILESCOc1ccc2oc3c(O[C@@H]4C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]5C[C@@H]5C(=O)NS(=O)(=O)C5CC5)NC(=O)OC(C)(C)C)C4)cc(-c4cccs4)nc3c2c1
InChIInChI=1S/C42H51N5O10S2/c1-42(2,3)57-41(51)45-30(12-9-7-5-6-8-11-24-19-28(24)39(49)46-59(52,53)27-15-16-27)40(50)47-23-26(21-32(47)38(43)48)55-34-22-31(35-13-10-18-58-35)44-36-29-20-25(54-4)14-17-33(29)56-37(34)36/h8,10-11,13-14,17-18,20,22,24,26-28,30,32H,5-7,9,12,15-16,19,21,23H2,1-4H3,(H2,43,48)(H,45,51)(H,46,49)/b11-8-/t24-,26-,28+,30+,32+/m1/s1
InChIKeyHVSWEERFJYIOJP-QZFDIMPHSA-N
XLogP6.20
TPSA209.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.03
LogP ≤ 56.20
H-Bond Donors ≤ 53
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 tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382163
(2S,4R)-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoyl]-4-[[2-(4-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 121382207
cyclopentyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(3-fluoro-4-methylphenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382182
1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 91218061
N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide
CID 145135381
[(3R,5S)-5-carbamoyl-1-[(2S)-5-[(Z)-3-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]prop-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 2-methylpentanoate
CID 71201026
[(3R,5S)-1-[(Z,2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831603
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoyl-4-[1-[(3Z)-penta-1,3-dien-2-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 163658493
(2S,4R)-1-N-[(Z)-7-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]hept-6-enyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1,2-dicarboxamide
CID 121382267
(2S,4R)-1-[(Z)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-4-[[2-[4-(diethylamino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 121382161
[(3R,5S)-5-carbamoyl-1-[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1S,2S)-2-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidin-3-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143117421
ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 123561567

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate (CID 121382128) is tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate is COc1ccc2oc3c(O[C@@H]4C[C@@H](C(N)=O)N(C(=O)[C@H](CCCCC/C=C\[C@@H]5C[C@@H]5C(=O)NS(=O)(=O)C5CC5)NC(=O)OC(C)(C)C)C4)cc(-c4cccs4)nc3c2c1.
What is the InChIKey of tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
The InChIKey is HVSWEERFJYIOJP-QZFDIMPHSA-N. The full InChI is InChI=1S/C42H51N5O10S2/c1-42(2,3)57-41(51)45-30(12-9-7-5-6-8-11-24-19-28(24)39(49)46-59(52,53)27-15-16-27)40(50)47-23-26(21-32(47)38(43)48)55-34-22-31(35-13-10-18-58-35)44-36-29-20-25(54-4)14-17-33(29)56-37(34)36/h8,10-11,13-14,17-18,20,22,24,26-28,30,32H,5-7,9,12,15-16,19,21,23H2,1-4H3,(H2,43,48)(H,45,51)(H,46,49)/b11-8-/t24-,26-,28+,30+,32+/m1/s1.
What are the key properties of tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate?
tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 850.03 g/mol, XLogP of 6.20, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 121382128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).