[(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium

C31H52FN10O6S+ — CID 167458042

IUPAC[(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium
SMILES[H]/N=C(OC)/C(=C\[NH2+]CCCCCNC(=O)OC(C)(C)C)Nc1nc(N2CC(NC(=O)CCS(C)(=O)=O)[C@H](F)C2)nc2c1ncn2C(C)(C)C
InChIInChI=1S/C31H51FN10O6S/c1-30(2,3)42-19-36-24-26(38-21(25(33)47-7)16-34-13-10-9-11-14-35-29(44)48-31(4,5)6)39-28(40-27(24)42)41-17-20(32)22(18-41)37-23(43)12-15-49(8,45)46/h16,19-20,22,33-34H,9-15,17-18H2,1-8H3,(H,35,44)(H,37,43)(H,38,39,40)/p+1/b21-16+,33-25-/t20-,22?/m1/s1
InChIKeyWVZSPCIUBDJCFS-MLIUQEOGSA-O
MW711.89 g/mol
LogP1.79
Rot. Bonds15

About [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium

[(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium (PubChem CID 167458042) has the molecular formula C31H52FN10O6S+ and a molecular weight of 711.89 g/mol. Its IUPAC name is [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium.

Molecular Properties

Compound Name[(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium
PubChem CID167458042
Molecular FormulaC31H52FN10O6S+
Molecular Weight711.89 g/mol
Exact Mass711.38
IUPAC Name[(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium
SMILES[H]/N=C(OC)/C(=C\[NH2+]CCCCCNC(=O)OC(C)(C)C)Nc1nc(N2CC(NC(=O)CCS(C)(=O)=O)[C@H](F)C2)nc2c1ncn2C(C)(C)C
InChIInChI=1S/C31H51FN10O6S/c1-30(2,3)42-19-36-24-26(38-21(25(33)47-7)16-34-13-10-9-11-14-35-29(44)48-31(4,5)6)39-28(40-27(24)42)41-17-20(32)22(18-41)37-23(43)12-15-49(8,45)46/h16,19-20,22,33-34H,9-15,17-18H2,1-8H3,(H,35,44)(H,37,43)(H,38,39,40)/p+1/b21-16+,33-25-/t20-,22?/m1/s1
InChIKeyWVZSPCIUBDJCFS-MLIUQEOGSA-O
XLogP1.79
TPSA210.13 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.89
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium with MolForge

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Related Compounds

tert-butyl N-[5-[4-[[2-[(3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]pentyl]carbamate
CID 167457901
tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate
CID 167458020
tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
CID 140886481
N-[(3R,4R)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073630
N-[(3R,4S)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073635
tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
CID 175886838
N-[1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 123823380
tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
CID 54132798
[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate
CID 175886687
2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imidazole-1-carboxylic acid
CID 175591904
tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate
CID 150044617
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium?
The IUPAC name of [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium (CID 167458042) is [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium.
What is the SMILES notation for [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium?
The canonical SMILES for [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium is [H]/N=C(OC)/C(=C\[NH2+]CCCCCNC(=O)OC(C)(C)C)Nc1nc(N2CC(NC(=O)CCS(C)(=O)=O)[C@H](F)C2)nc2c1ncn2C(C)(C)C.
What is the InChIKey of [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium?
The InChIKey is WVZSPCIUBDJCFS-MLIUQEOGSA-O. The full InChI is InChI=1S/C31H51FN10O6S/c1-30(2,3)42-19-36-24-26(38-21(25(33)47-7)16-34-13-10-9-11-14-35-29(44)48-31(4,5)6)39-28(40-27(24)42)41-17-20(32)22(18-41)37-23(43)12-15-49(8,45)46/h16,19-20,22,33-34H,9-15,17-18H2,1-8H3,(H,35,44)(H,37,43)(H,38,39,40)/p+1/b21-16+,33-25-/t20-,22?/m1/s1.
What are the key properties of [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium?
[(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium has a molecular weight of 711.89 g/mol, XLogP of 1.79, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[9-tert-butyl-2-[(3R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-imino-3-methoxyprop-1-enyl]-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]azanium is sourced from PubChem (CID 167458042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).