[(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium

C32H42ClN2O4S+ — CID 174060980

IUPAC[(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium
SMILESCO[C@@H](C1CCC1[C@H](C)C[S+]=O)[C@@H]1CC[C@H]1CN1Cc2ccc(Cl)cc2CCCCOc2ccc(C(N)=O)cc21
InChIInChI=1S/C32H41ClN2O4S/c1-20(19-40-37)26-11-12-28(26)31(38-2)27-10-7-24(27)18-35-17-23-6-9-25(33)15-21(23)5-3-4-14-39-30-13-8-22(32(34)36)16-29(30)35/h6,8-9,13,15-16,20,24,26-28,31H,3-5,7,10-12,14,17-19H2,1-2H3,(H-,34,36)/p+1/t20-,24+,26?,27-,28?,31-/m1/s1
InChIKeyUYQJHYREJSWWAC-HASQLPHRSA-O
MW586.22 g/mol
LogP6.29
Rot. Bonds9

About [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium

[(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium (PubChem CID 174060980) has the molecular formula C32H42ClN2O4S+ and a molecular weight of 586.22 g/mol. Its IUPAC name is [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium.

Molecular Properties

Compound Name[(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium
PubChem CID174060980
Molecular FormulaC32H42ClN2O4S+
Molecular Weight586.22 g/mol
Exact Mass585.25
IUPAC Name[(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium
SMILESCO[C@@H](C1CCC1[C@H](C)C[S+]=O)[C@@H]1CC[C@H]1CN1Cc2ccc(Cl)cc2CCCCOc2ccc(C(N)=O)cc21
InChIInChI=1S/C32H41ClN2O4S/c1-20(19-40-37)26-11-12-28(26)31(38-2)27-10-7-24(27)18-35-17-23-6-9-25(33)15-21(23)5-3-4-14-39-30-13-8-22(32(34)36)16-29(30)35/h6,8-9,13,15-16,20,24,26-28,31H,3-5,7,10-12,14,17-19H2,1-2H3,(H-,34,36)/p+1/t20-,24+,26?,27-,28?,31-/m1/s1
InChIKeyUYQJHYREJSWWAC-HASQLPHRSA-O
XLogP6.29
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.22
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium with MolForge

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Related Compounds

acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
CID 163671778
methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
CID 149085769
7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide
CID 174105457
tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
CID 155008667
CID 163935677
CID 163935677
1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone
CID 170225939
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3R)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 161134260
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 161134261
7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfanylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665606
(4R)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665616
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
(4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(3S)-3-[(2S)-2-sulfamoylpropyl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 162473358

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium?
The IUPAC name of [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium (CID 174060980) is [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium.
What is the SMILES notation for [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium?
The canonical SMILES for [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium is CO[C@@H](C1CCC1[C@H](C)C[S+]=O)[C@@H]1CC[C@H]1CN1Cc2ccc(Cl)cc2CCCCOc2ccc(C(N)=O)cc21.
What is the InChIKey of [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium?
The InChIKey is UYQJHYREJSWWAC-HASQLPHRSA-O. The full InChI is InChI=1S/C32H41ClN2O4S/c1-20(19-40-37)26-11-12-28(26)31(38-2)27-10-7-24(27)18-35-17-23-6-9-25(33)15-21(23)5-3-4-14-39-30-13-8-22(32(34)36)16-29(30)35/h6,8-9,13,15-16,20,24,26-28,31H,3-5,7,10-12,14,17-19H2,1-2H3,(H-,34,36)/p+1/t20-,24+,26?,27-,28?,31-/m1/s1.
What are the key properties of [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium?
[(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium has a molecular weight of 586.22 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium is sourced from PubChem (CID 174060980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).