[(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane

C58H76Cl2N10O14S5 — CID 158060223

IUPAC[(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane
SMILESC.C1CCOC1.CC(N)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1.CC1(C)O[C@@H]2[C@@H](COS(N)(=O)=O)C[C@@H](Nc3ncncc3C(=O)c3cc(C(C)(NS(=O)C(C)(C)C)c4cccc(Cl)c4)cs3)[C@@H]2O1
InChIInChI=1S/C30H38ClN5O7S3.C23H26ClN5O6S2.C4H8O.CH4/c1-28(2,3)45(38)36-30(6,18-8-7-9-20(31)11-18)19-12-23(44-15-19)24(37)21-13-33-16-34-27(21)35-22-10-17(14-41-46(32,39)40)25-26(22)43-29(4,5)42-25;1-23(25,13-3-2-4-15(24)6-13)14-7-18(36-10-14)20(31)16-8-27-11-28-22(16)29-17-5-12(19(30)21(17)32)9-35-37(26,33)34;1-2-4-5-3-1;/h7-9,11-13,15-17,22,25-26,36H,10,14H2,1-6H3,(H2,32,39,40)(H,33,34,35);2-4,6-8,10-12,17,19,21,30,32H,5,9,25H2,1H3,(H2,26,33,34)(H,27,28,29);1-4H2;1H4/t17-,22-,25-,26+,30?,45?;12-,17-,19-,21+,23?;;/m11../s1
InChIKeyFKNYFVVVRYXGFM-XLEFEARSSA-N
MW1368.54 g/mol
LogP7.10
Rot. Bonds20

About [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane

[(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane (PubChem CID 158060223) has the molecular formula C58H76Cl2N10O14S5 and a molecular weight of 1368.54 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane
PubChem CID158060223
Molecular FormulaC58H76Cl2N10O14S5
Molecular Weight1368.54 g/mol
Exact Mass1366.35
IUPAC Name[(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane
SMILESC.C1CCOC1.CC(N)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1.CC1(C)O[C@@H]2[C@@H](COS(N)(=O)=O)C[C@@H](Nc3ncncc3C(=O)c3cc(C(C)(NS(=O)C(C)(C)C)c4cccc(Cl)c4)cs3)[C@@H]2O1
InChIInChI=1S/C30H38ClN5O7S3.C23H26ClN5O6S2.C4H8O.CH4/c1-28(2,3)45(38)36-30(6,18-8-7-9-20(31)11-18)19-12-23(44-15-19)24(37)21-13-33-16-34-27(21)35-22-10-17(14-41-46(32,39)40)25-26(22)43-29(4,5)42-25;1-23(25,13-3-2-4-15(24)6-13)14-7-18(36-10-14)20(31)16-8-27-11-28-22(16)29-17-5-12(19(30)21(17)32)9-35-37(26,33)34;1-2-4-5-3-1;/h7-9,11-13,15-17,22,25-26,36H,10,14H2,1-6H3,(H2,32,39,40)(H,33,34,35);2-4,6-8,10-12,17,19,21,30,32H,5,9,25H2,1H3,(H2,26,33,34)(H,27,28,29);1-4H2;1H4/t17-,22-,25-,26+,30?,45?;12-,17-,19-,21+,23?;;/m11../s1
InChIKeyFKNYFVVVRYXGFM-XLEFEARSSA-N
XLogP7.10
TPSA371.81 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001368.54
LogP ≤ 57.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane with MolForge

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Related Compounds

[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118628888
N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide
CID 118647944
[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628973
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118647693
[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118628795
[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628779
[(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 162176505
[(1R,2S,4R)-4-[[5-[4-[(3-chlorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628882
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628535
[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118629014
[4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 166791540
[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 139354144

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane?
The IUPAC name of [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane (CID 158060223) is [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane is C.C1CCOC1.CC(N)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1.CC1(C)O[C@@H]2[C@@H](COS(N)(=O)=O)C[C@@H](Nc3ncncc3C(=O)c3cc(C(C)(NS(=O)C(C)(C)C)c4cccc(Cl)c4)cs3)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane?
The InChIKey is FKNYFVVVRYXGFM-XLEFEARSSA-N. The full InChI is InChI=1S/C30H38ClN5O7S3.C23H26ClN5O6S2.C4H8O.CH4/c1-28(2,3)45(38)36-30(6,18-8-7-9-20(31)11-18)19-12-23(44-15-19)24(37)21-13-33-16-34-27(21)35-22-10-17(14-41-46(32,39)40)25-26(22)43-29(4,5)42-25;1-23(25,13-3-2-4-15(24)6-13)14-7-18(36-10-14)20(31)16-8-27-11-28-22(16)29-17-5-12(19(30)21(17)32)9-35-37(26,33)34;1-2-4-5-3-1;/h7-9,11-13,15-17,22,25-26,36H,10,14H2,1-6H3,(H2,32,39,40)(H,33,34,35);2-4,6-8,10-12,17,19,21,30,32H,5,9,25H2,1H3,(H2,26,33,34)(H,27,28,29);1-4H2;1H4/t17-,22-,25-,26+,30?,45?;12-,17-,19-,21+,23?;;/m11../s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane?
[(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane has a molecular weight of 1368.54 g/mol, XLogP of 7.10, 20 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane is sourced from PubChem (CID 158060223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).