tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate

C40H57FN8O8S — CID 71031827

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate
SMILESCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(N3CCCC3)nc(Nc3ccc(F)cc3)n2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C40H57FN8O8S/c1-5-6-7-8-9-12-30(43-38(53)57-39(2,3)4)35(51)49-25-28(23-31(49)34(50)46-40(19-20-40)36(52)47-58(54,55)29-17-18-29)56-33-24-32(48-21-10-11-22-48)44-37(45-33)42-27-15-13-26(41)14-16-27/h13-16,24,28-31H,5-12,17-23,25H2,1-4H3,(H,43,53)(H,46,50)(H,47,52)(H,42,44,45)/t28-,30+,31+/m1/s1
InChIKeySCPFVFRGMFBHNA-LMERMFHRSA-N
MW829.01 g/mol
LogP4.82
Rot. Bonds18

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate (PubChem CID 71031827) has the molecular formula C40H57FN8O8S and a molecular weight of 829.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate
PubChem CID71031827
Molecular FormulaC40H57FN8O8S
Molecular Weight829.01 g/mol
Exact Mass828.40
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate
SMILESCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(N3CCCC3)nc(Nc3ccc(F)cc3)n2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C40H57FN8O8S/c1-5-6-7-8-9-12-30(43-38(53)57-39(2,3)4)35(51)49-25-28(23-31(49)34(50)46-40(19-20-40)36(52)47-58(54,55)29-17-18-29)56-33-24-32(48-21-10-11-22-48)44-37(45-33)42-27-15-13-26(41)14-16-27/h13-16,24,28-31H,5-12,17-23,25H2,1-4H3,(H,43,53)(H,46,50)(H,47,52)(H,42,44,45)/t28-,30+,31+/m1/s1
InChIKeySCPFVFRGMFBHNA-LMERMFHRSA-N
XLogP4.82
TPSA201.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.01
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate with MolForge

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Related Compounds

[(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
CID 70952735
tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate
CID 71021763
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-imidazol-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25167530
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate
CID 91007944
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-(propan-2-ylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25167528
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate
CID 123505992
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-3-methylidenecyclobutyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 130178886
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 20769331
1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70938584
tert-butyl N-[(2S)-6-cyclobutylidene-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohexan-2-yl]carbamate
CID 58001566
[5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 90711830
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-butyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 71033168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate (CID 71031827) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate is CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(N3CCCC3)nc(Nc3ccc(F)cc3)n2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate?
The InChIKey is SCPFVFRGMFBHNA-LMERMFHRSA-N. The full InChI is InChI=1S/C40H57FN8O8S/c1-5-6-7-8-9-12-30(43-38(53)57-39(2,3)4)35(51)49-25-28(23-31(49)34(50)46-40(19-20-40)36(52)47-58(54,55)29-17-18-29)56-33-24-32(48-21-10-11-22-48)44-37(45-33)42-27-15-13-26(41)14-16-27/h13-16,24,28-31H,5-12,17-23,25H2,1-4H3,(H,43,53)(H,46,50)(H,47,52)(H,42,44,45)/t28-,30+,31+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate has a molecular weight of 829.01 g/mol, XLogP of 4.82, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate is sourced from PubChem (CID 71031827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).