(4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate

C33H43N8O5S2- — CID 163713977

IUPAC(4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate
SMILESC[C@H]1NC([O-])N[C@H]1CSCCCCCC(=O)NCc1cn(-c2cccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2)nn1
InChIInChI=1S/C33H43N8O5S2/c1-21-29(36-32(43)35-21)20-47-15-4-2-3-14-30(42)34-18-24-19-41(40-38-24)25-10-7-11-26(17-25)48(45,46)39-33(44)37-31-27-12-5-8-22(27)16-23-9-6-13-28(23)31/h7,10-11,16-17,19,21,29,32,35-36H,2-6,8-9,12-15,18,20H2,1H3,(H,34,42)(H2,37,39,44)/q-1/t21-,29+,32?/m1/s1
InChIKeyKLSDJIQEHZXDFQ-RLXBJVRVSA-N
MW695.89 g/mol
LogP2.26
Rot. Bonds14

About (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate

(4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate (PubChem CID 163713977) has the molecular formula C33H43N8O5S2- and a molecular weight of 695.89 g/mol. Its IUPAC name is (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate.

Molecular Properties

Compound Name(4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate
PubChem CID163713977
Molecular FormulaC33H43N8O5S2-
Molecular Weight695.89 g/mol
Exact Mass695.28
IUPAC Name(4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate
SMILESC[C@H]1NC([O-])N[C@H]1CSCCCCCC(=O)NCc1cn(-c2cccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2)nn1
InChIInChI=1S/C33H43N8O5S2/c1-21-29(36-32(43)35-21)20-47-15-4-2-3-14-30(42)34-18-24-19-41(40-38-24)25-10-7-11-26(17-25)48(45,46)39-33(44)37-31-27-12-5-8-22(27)16-23-9-6-13-28(23)31/h7,10-11,16-17,19,21,29,32,35-36H,2-6,8-9,12-15,18,20H2,1H3,(H,34,42)(H2,37,39,44)/q-1/t21-,29+,32?/m1/s1
InChIKeyKLSDJIQEHZXDFQ-RLXBJVRVSA-N
XLogP2.26
TPSA182.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methyl]pentanamide
CID 122480629
1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137402954
3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]-N-prop-2-ynylpropanamide
CID 122480713
1-(1-acetylpyrazol-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142478790
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[2-[(5-methylcyclohexa-1,3-dien-1-yl)carbamoylamino]acetyl]pyrazol-4-yl]sulfonylurea
CID 163426438
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-pyrimidin-5-ylsulfonylurea
CID 137404275
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]sulfonylurea
CID 174171872
CID 175710616
CID 175710616
deca-1,2,3,4,5,6,7,8,9-nonaene;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 161100934
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[4-[3-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)anilino]-3-oxopropyl]triazol-1-yl]propyl]pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methyl]pentanamide;5-chloro-N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;1-(4-chlorophenyl)sulfonyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea;1-(6-ethylquinolin-8-yl)-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylphenyl)sulfonylurea;1-naphthalen-2-yl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea;1-quinolin-5-yl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea;1-quinolin-8-yl-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea;1-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)-3-[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonylurea
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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate?
The IUPAC name of (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate (CID 163713977) is (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate.
What is the SMILES notation for (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate?
The canonical SMILES for (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate is C[C@H]1NC([O-])N[C@H]1CSCCCCCC(=O)NCc1cn(-c2cccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2)nn1.
What is the InChIKey of (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate?
The InChIKey is KLSDJIQEHZXDFQ-RLXBJVRVSA-N. The full InChI is InChI=1S/C33H43N8O5S2/c1-21-29(36-32(43)35-21)20-47-15-4-2-3-14-30(42)34-18-24-19-41(40-38-24)25-10-7-11-26(17-25)48(45,46)39-33(44)37-31-27-12-5-8-22(27)16-23-9-6-13-28(23)31/h7,10-11,16-17,19,21,29,32,35-36H,2-6,8-9,12-15,18,20H2,1H3,(H,34,42)(H2,37,39,44)/q-1/t21-,29+,32?/m1/s1.
What are the key properties of (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate?
(4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate has a molecular weight of 695.89 g/mol, XLogP of 2.26, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[[6-[[1-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]triazol-4-yl]methylamino]-6-oxohexyl]sulfanylmethyl]-5-methylimidazolidin-2-olate is sourced from PubChem (CID 163713977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).