(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one

C34H45N3O5S — CID 167081002

IUPAC(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one
SMILESCOc1ccc(CN([C@H]2CC(C)N3C(=O)CCCC#Cc4cccc(c4)C4CCC(CC4)OC[C@@H]23)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C34H45N3O5S/c1-25-21-32(36(43(39,40)35(2)3)23-27-13-17-30(41-4)18-14-27)33-24-42-31-19-15-28(16-20-31)29-11-8-10-26(22-29)9-6-5-7-12-34(38)37(25)33/h8,10-11,13-14,17-18,22,25,28,31-33H,5,7,12,15-16,19-21,23-24H2,1-4H3/t25?,28?,31?,32-,33-/m0/s1
InChIKeyMHPQTXALEDQNTL-MLRGVPBISA-N
MW607.82 g/mol
LogP4.94
Rot. Bonds6

About (16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one

(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one (PubChem CID 167081002) has the molecular formula C34H45N3O5S and a molecular weight of 607.82 g/mol. Its IUPAC name is (16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one.

Molecular Properties

Compound Name(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one
PubChem CID167081002
Molecular FormulaC34H45N3O5S
Molecular Weight607.82 g/mol
Exact Mass607.31
IUPAC Name(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one
SMILESCOc1ccc(CN([C@H]2CC(C)N3C(=O)CCCC#Cc4cccc(c4)C4CCC(CC4)OC[C@@H]23)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C34H45N3O5S/c1-25-21-32(36(43(39,40)35(2)3)23-27-13-17-30(41-4)18-14-27)33-24-42-31-19-15-28(16-20-31)29-11-8-10-26(22-29)9-6-5-7-12-34(38)37(25)33/h8,10-11,13-14,17-18,22,25,28,31-33H,5,7,12,15-16,19-21,23-24H2,1-4H3/t25?,28?,31?,32-,33-/m0/s1
InChIKeyMHPQTXALEDQNTL-MLRGVPBISA-N
XLogP4.94
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.82
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-12-one
CID 167081003
(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one
CID 170655661
tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 163370181
prop-2-enyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-(3-prop-2-enylphenyl)cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 163370426
16-(dimethylsulfamoylamino)-12-oxo-19-oxa-7,13-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-triene
CID 167081052
benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 163370205
tert-butyl 3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167080964
N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide
CID 167081034
(2R,3S,5R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046051
3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15202863
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
1-(3-cyclobutylphenyl)-2-(4-methoxyphenyl)ethanol
CID 114602177

Frequently Asked Questions

What is the IUPAC name of (16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one?
The IUPAC name of (16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one (CID 167081002) is (16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one.
What is the SMILES notation for (16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one?
The canonical SMILES for (16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one is COc1ccc(CN([C@H]2CC(C)N3C(=O)CCCC#Cc4cccc(c4)C4CCC(CC4)OC[C@@H]23)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of (16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one?
The InChIKey is MHPQTXALEDQNTL-MLRGVPBISA-N. The full InChI is InChI=1S/C34H45N3O5S/c1-25-21-32(36(43(39,40)35(2)3)23-27-13-17-30(41-4)18-14-27)33-24-42-31-19-15-28(16-20-31)29-11-8-10-26(22-29)9-6-5-7-12-34(38)37(25)33/h8,10-11,13-14,17-18,22,25,28,31-33H,5,7,12,15-16,19-21,23-24H2,1-4H3/t25?,28?,31?,32-,33-/m0/s1.
What are the key properties of (16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one?
(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one has a molecular weight of 607.82 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one is sourced from PubChem (CID 167081002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).