1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride

C142H204Cl9N27O20S5 — CID 160533244

IUPAC1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride
SMILESCC(C)(C)CCC1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CCC1CCNC1=O.CC(C)(C)CCC1CCNC1=O.CC(C)(C)CCCl.CC1(C)CC[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(Cl)nc3Cl)n2)C1.CC1(C)CC[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)C1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(Cl)nc3Cl)n2)CN1.Cl.O=C(O)c1ccc(Cl)nc1Cl.O=C1CCCN1
InChIInChI=1S/C30H42N6O4S.C21H26Cl2N4O3S.C20H25Cl2N5O3S.C20H24ClN5O3S.C15H25N3O2S.2C10H19NO.C6H3Cl2NO2.C6H13Cl.C4H7NO.ClH/c1-29(2,3)15-13-21-14-17-35(28(21)38)24-12-11-22-26(33-24)36-19-20(18-30(36,4)5)8-7-16-31-23-9-6-10-25(32-23)41(39,40)34-27(22)37;1-21(2)11-10-14(13-21)5-4-12-24-17-6-3-7-18(26-17)31(29,30)27-20(28)15-8-9-16(22)25-19(15)23;1-20(2)11-13(12-24-20)5-4-10-23-16-6-3-7-17(26-16)31(29,30)27-19(28)14-8-9-15(21)25-18(14)22;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-15(2)9-8-12(11-15)5-4-10-17-13-6-3-7-14(18-13)21(16,19)20;2*1-10(2,3)6-4-8-5-7-11-9(8)12;7-4-2-1-3(6(10)11)5(8)9-4;1-6(2,3)4-5-7;6-4-2-1-3-5-4;/h6,9-12,20-21H,7-8,13-19H2,1-5H3,(H,31,32)(H,34,37);3,6-9,14H,4-5,10-13H2,1-2H3,(H,24,26)(H,27,28);3,6-9,13,24H,4-5,10-12H2,1-2H3,(H,23,26)(H,27,28);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);3,6-7,12H,4-5,8-11H2,1-2H3,(H,17,18)(H2,16,19,20);2*8H,4-7H2,1-3H3,(H,11,12);1-2H,(H,10,11);4-5H2,1-3H3;1-3H2,(H,5,6);1H/t20-,21?;14-;2*13-;12-;;;;;;/m01001....../s1
InChIKeyAFTMFAYYXPKURU-LGIGSWITSA-N
MW3088.77 g/mol
LogP27.76
Rot. Bonds31

About 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride

1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride (PubChem CID 160533244) has the molecular formula C142H204Cl9N27O20S5 and a molecular weight of 3088.77 g/mol. Its IUPAC name is 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride
PubChem CID160533244
Molecular FormulaC142H204Cl9N27O20S5
Molecular Weight3088.77 g/mol
Exact Mass3082.16
IUPAC Name1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride
SMILESCC(C)(C)CCC1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CCC1CCNC1=O.CC(C)(C)CCC1CCNC1=O.CC(C)(C)CCCl.CC1(C)CC[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(Cl)nc3Cl)n2)C1.CC1(C)CC[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)C1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(Cl)nc3Cl)n2)CN1.Cl.O=C(O)c1ccc(Cl)nc1Cl.O=C1CCCN1
InChIInChI=1S/C30H42N6O4S.C21H26Cl2N4O3S.C20H25Cl2N5O3S.C20H24ClN5O3S.C15H25N3O2S.2C10H19NO.C6H3Cl2NO2.C6H13Cl.C4H7NO.ClH/c1-29(2,3)15-13-21-14-17-35(28(21)38)24-12-11-22-26(33-24)36-19-20(18-30(36,4)5)8-7-16-31-23-9-6-10-25(32-23)41(39,40)34-27(22)37;1-21(2)11-10-14(13-21)5-4-12-24-17-6-3-7-18(26-17)31(29,30)27-20(28)15-8-9-16(22)25-19(15)23;1-20(2)11-13(12-24-20)5-4-10-23-16-6-3-7-17(26-16)31(29,30)27-19(28)14-8-9-15(21)25-18(14)22;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-15(2)9-8-12(11-15)5-4-10-17-13-6-3-7-14(18-13)21(16,19)20;2*1-10(2,3)6-4-8-5-7-11-9(8)12;7-4-2-1-3(6(10)11)5(8)9-4;1-6(2,3)4-5-7;6-4-2-1-3-5-4;/h6,9-12,20-21H,7-8,13-19H2,1-5H3,(H,31,32)(H,34,37);3,6-9,14H,4-5,10-13H2,1-2H3,(H,24,26)(H,27,28);3,6-9,13,24H,4-5,10-12H2,1-2H3,(H,23,26)(H,27,28);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);3,6-7,12H,4-5,8-11H2,1-2H3,(H,17,18)(H2,16,19,20);2*8H,4-7H2,1-3H3,(H,11,12);1-2H,(H,10,11);4-5H2,1-3H3;1-3H2,(H,5,6);1H/t20-,21?;14-;2*13-;12-;;;;;;/m01001....../s1
InChIKeyAFTMFAYYXPKURU-LGIGSWITSA-N
XLogP27.76
TPSA665.59 Ų
H-Bond Donors15
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms203
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003088.77
LogP ≤ 527.76
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride (CID 160533244) is 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride is CC(C)(C)CCC1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.CC(C)(C)CCC1CCNC1=O.CC(C)(C)CCC1CCNC1=O.CC(C)(C)CCCl.CC1(C)CC[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(Cl)nc3Cl)n2)C1.CC1(C)CC[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)C1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(Cl)nc3Cl)n2)CN1.Cl.O=C(O)c1ccc(Cl)nc1Cl.O=C1CCCN1.
What is the InChIKey of 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride?
The InChIKey is AFTMFAYYXPKURU-LGIGSWITSA-N. The full InChI is InChI=1S/C30H42N6O4S.C21H26Cl2N4O3S.C20H25Cl2N5O3S.C20H24ClN5O3S.C15H25N3O2S.2C10H19NO.C6H3Cl2NO2.C6H13Cl.C4H7NO.ClH/c1-29(2,3)15-13-21-14-17-35(28(21)38)24-12-11-22-26(33-24)36-19-20(18-30(36,4)5)8-7-16-31-23-9-6-10-25(32-23)41(39,40)34-27(22)37;1-21(2)11-10-14(13-21)5-4-12-24-17-6-3-7-18(26-17)31(29,30)27-20(28)15-8-9-16(22)25-19(15)23;1-20(2)11-13(12-24-20)5-4-10-23-16-6-3-7-17(26-16)31(29,30)27-19(28)14-8-9-15(21)25-18(14)22;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-15(2)9-8-12(11-15)5-4-10-17-13-6-3-7-14(18-13)21(16,19)20;2*1-10(2,3)6-4-8-5-7-11-9(8)12;7-4-2-1-3(6(10)11)5(8)9-4;1-6(2,3)4-5-7;6-4-2-1-3-5-4;/h6,9-12,20-21H,7-8,13-19H2,1-5H3,(H,31,32)(H,34,37);3,6-9,14H,4-5,10-13H2,1-2H3,(H,24,26)(H,27,28);3,6-9,13,24H,4-5,10-12H2,1-2H3,(H,23,26)(H,27,28);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);3,6-7,12H,4-5,8-11H2,1-2H3,(H,17,18)(H2,16,19,20);2*8H,4-7H2,1-3H3,(H,11,12);1-2H,(H,10,11);4-5H2,1-3H3;1-3H2,(H,5,6);1H/t20-,21?;14-;2*13-;12-;;;;;;/m01001....../s1.
What are the key properties of 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride?
1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride has a molecular weight of 3088.77 g/mol, XLogP of 27.76, 31 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,3-dimethylbutane;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;(14S)-8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;bis(3-(3,3-dimethylbutyl)pyrrolidin-2-one);6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide;pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 160533244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).