7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid

C30H39ClN2O6S — CID 174041830

IUPAC7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
SMILESNS(=O)(=O)CCC[C@H]1CC1[C@H](O)[C@@H]1CC[C@H]1CN1CCCCc2cc(Cl)ccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C30H39ClN2O6S/c31-24-9-6-23-18-39-28-11-8-21(30(35)36)16-27(28)33(12-2-1-4-19(23)14-24)17-22-7-10-25(22)29(34)26-15-20(26)5-3-13-40(32,37)38/h6,8-9,11,14,16,20,22,25-26,29,34H,1-5,7,10,12-13,15,17-18H2,(H,35,36)(H2,32,37,38)/t20-,22-,25+,26?,29+/m0/s1
InChIKeyMISSIXPVTHZBCH-WOKGXWHMSA-N
MW591.17 g/mol
LogP4.85
Rot. Bonds9

About 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid

7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid (PubChem CID 174041830) has the molecular formula C30H39ClN2O6S and a molecular weight of 591.17 g/mol. Its IUPAC name is 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid.

Molecular Properties

Compound Name7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
PubChem CID174041830
Molecular FormulaC30H39ClN2O6S
Molecular Weight591.17 g/mol
Exact Mass590.22
IUPAC Name7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
SMILESNS(=O)(=O)CCC[C@H]1CC1[C@H](O)[C@@H]1CC[C@H]1CN1CCCCc2cc(Cl)ccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C30H39ClN2O6S/c31-24-9-6-23-18-39-28-11-8-21(30(35)36)16-27(28)33(12-2-1-4-19(23)14-24)17-22-7-10-25(22)29(34)26-15-20(26)5-3-13-40(32,37)38/h6,8-9,11,14,16,20,22,25-26,29,34H,1-5,7,10,12-13,15,17-18H2,(H,35,36)(H2,32,37,38)/t20-,22-,25+,26?,29+/m0/s1
InChIKeyMISSIXPVTHZBCH-WOKGXWHMSA-N
XLogP4.85
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.17
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid with MolForge

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Related Compounds

7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 126548601
(4S)-5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-sulfamoylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665276
7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 139476766
7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide
CID 166674612
(4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665669
7-chloro-14-[[(1R,2R)-2-(prop-2-enoxymethyl)cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide
CID 146599975
7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 118916690
7-chloro-5'-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 137398635
(2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid
CID 174035235
[(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate
CID 174070415
methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate
CID 166674226
4-O-tert-butyl 1-O-methyl (2R)-2-[7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxybutanedioate
CID 163527537

Frequently Asked Questions

What is the IUPAC name of 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?
The IUPAC name of 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid (CID 174041830) is 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid.
What is the SMILES notation for 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?
The canonical SMILES for 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid is NS(=O)(=O)CCC[C@H]1CC1[C@H](O)[C@@H]1CC[C@H]1CN1CCCCc2cc(Cl)ccc2COc2ccc(C(=O)O)cc21.
What is the InChIKey of 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?
The InChIKey is MISSIXPVTHZBCH-WOKGXWHMSA-N. The full InChI is InChI=1S/C30H39ClN2O6S/c31-24-9-6-23-18-39-28-11-8-21(30(35)36)16-27(28)33(12-2-1-4-19(23)14-24)17-22-7-10-25(22)29(34)26-15-20(26)5-3-13-40(32,37)38/h6,8-9,11,14,16,20,22,25-26,29,34H,1-5,7,10,12-13,15,17-18H2,(H,35,36)(H2,32,37,38)/t20-,22-,25+,26?,29+/m0/s1.
What are the key properties of 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?
7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid has a molecular weight of 591.17 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid is sourced from PubChem (CID 174041830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).