bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol)

C94H118N18O8S6 — CID 158549772

IUPACbis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol)
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)C1.O=C(O)[C@@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)C1.OC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.OC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.OC1CCCC(Nc2ncnc3sc4c(c23)CCCC4)C1.OC1CCCC(Nc2ncnc3sc4c(c23)CCCC4)C1
InChIInChI=1S/4C16H21N3OS.2C15H17N3O2S/c2*20-11-5-3-4-10(8-11)19-15-14-12-6-1-2-7-13(12)21-16(14)18-9-17-15;2*20-11-7-5-10(6-8-11)19-15-14-12-3-1-2-4-13(12)21-16(14)18-9-17-15;2*19-15(20)8-4-5-9(6-8)18-13-12-10-2-1-3-11(10)21-14(12)17-7-16-13/h4*9-11,20H,1-8H2,(H,17,18,19);2*7-9H,1-6H2,(H,19,20)(H,16,17,18)/t;;;;2*8-,9+/m....11/s1
InChIKeyHPOMEBDAEVZECN-VUVHQSBISA-N
MW1820.50 g/mol
LogP18.83
Rot. Bonds14

About bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol)

bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol) (PubChem CID 158549772) has the molecular formula C94H118N18O8S6 and a molecular weight of 1820.50 g/mol. Its IUPAC name is bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol).

Molecular Properties

Compound Namebis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol)
PubChem CID158549772
Molecular FormulaC94H118N18O8S6
Molecular Weight1820.50 g/mol
Exact Mass1818.77
IUPAC Namebis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol)
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)C1.O=C(O)[C@@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)C1.OC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.OC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.OC1CCCC(Nc2ncnc3sc4c(c23)CCCC4)C1.OC1CCCC(Nc2ncnc3sc4c(c23)CCCC4)C1
InChIInChI=1S/4C16H21N3OS.2C15H17N3O2S/c2*20-11-5-3-4-10(8-11)19-15-14-12-6-1-2-7-13(12)21-16(14)18-9-17-15;2*20-11-7-5-10(6-8-11)19-15-14-12-3-1-2-4-13(12)21-16(14)18-9-17-15;2*19-15(20)8-4-5-9(6-8)18-13-12-10-2-1-3-11(10)21-14(12)17-7-16-13/h4*9-11,20H,1-8H2,(H,17,18,19);2*7-9H,1-6H2,(H,19,20)(H,16,17,18)/t;;;;2*8-,9+/m....11/s1
InChIKeyHPOMEBDAEVZECN-VUVHQSBISA-N
XLogP18.83
TPSA382.38 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds14
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001820.50
LogP ≤ 518.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Analyze bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol) with MolForge

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Related Compounds

4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 157123865
4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 158078108
cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-(oxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 158709077
12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide
CID 159088926
2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-pyrrolidin-1-ylethanone;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;1-N-[3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate
CID 159314641
2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetonitrile;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;4-N,4-N-dimethyl-1-N-[3-(pyrrolidin-1-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]cyclohexane-1,4-diamine;methyl 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetate
CID 159365633
12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-pyrrolidin-1-ylethanone
CID 159387883
4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-(oxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 159444554
4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 160294683
1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-N,4-N-dimethyl-1-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 160614672
4-[(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-N-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;1-[(6R)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 160935701
cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;1-N-methyl-4-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;trans-(1S,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol
CID 161392137

Frequently Asked Questions

What is the IUPAC name of bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol)?
The IUPAC name of bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol) (CID 158549772) is bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol).
What is the SMILES notation for bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol)?
The canonical SMILES for bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol) is O=C(O)[C@@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)C1.O=C(O)[C@@H]1CC[C@H](Nc2ncnc3sc4c(c23)CCC4)C1.OC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.OC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.OC1CCCC(Nc2ncnc3sc4c(c23)CCCC4)C1.OC1CCCC(Nc2ncnc3sc4c(c23)CCCC4)C1.
What is the InChIKey of bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol)?
The InChIKey is HPOMEBDAEVZECN-VUVHQSBISA-N. The full InChI is InChI=1S/4C16H21N3OS.2C15H17N3O2S/c2*20-11-5-3-4-10(8-11)19-15-14-12-6-1-2-7-13(12)21-16(14)18-9-17-15;2*20-11-7-5-10(6-8-11)19-15-14-12-3-1-2-4-13(12)21-16(14)18-9-17-15;2*19-15(20)8-4-5-9(6-8)18-13-12-10-2-1-3-11(10)21-14(12)17-7-16-13/h4*9-11,20H,1-8H2,(H,17,18,19);2*7-9H,1-6H2,(H,19,20)(H,16,17,18)/t;;;;2*8-,9+/m....11/s1.
What are the key properties of bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol)?
bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol) has a molecular weight of 1820.50 g/mol, XLogP of 18.83, 14 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cis-(1R,3S)-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclopentane-1-carboxylic acid);bis(3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol);bis(4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol) is sourced from PubChem (CID 158549772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).