US11130769, Ex. No. 241

C39H49ClN4O7S — CID 146596034

IUPAC—
SMILESCN(C(=O)O[C@H]1/C=C/CN(C)C2(CCC2)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3)[C@H]1CCOC1
InChIInChI=1S/C39H49ClN4O7S/c1-42-18-4-7-34(51-37(46)43(2)29-14-19-49-23-29)31-11-8-27(31)22-44-24-38(15-3-6-26-20-28(40)9-12-32(26)38)25-50-35-13-10-30(21-33(35)44)52(47,48)41-36(45)39(42)16-5-17-39/h4,7,9-10,12-13,20-21,27,29,31,34H,3,5-6,8,11,14-19,22-25H2,1-2H3,(H,41,45)/b7-4+/t27-,29-,31+,34-,38-/m0/s1
InChIKeyAMMPHXUNVHUVQI-GZCMMHEFSA-N
MW753.36 g/mol
LogP5.29
Rot. Bonds2

About US11130769, Ex. No. 241

US11130769, Ex. No. 241 (PubChem CID 146596034) has the molecular formula C39H49ClN4O7S and a molecular weight of 753.36 g/mol.

Molecular Properties

Compound NameUS11130769, Ex. No. 241
PubChem CID146596034
Molecular FormulaC39H49ClN4O7S
Molecular Weight753.36 g/mol
Exact Mass752.30
IUPAC Name—
SMILESCN(C(=O)O[C@H]1/C=C/CN(C)C2(CCC2)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3)[C@H]1CCOC1
InChIInChI=1S/C39H49ClN4O7S/c1-42-18-4-7-34(51-37(46)43(2)29-14-19-49-23-29)31-11-8-27(31)22-44-24-38(15-3-6-26-20-28(40)9-12-32(26)38)25-50-35-13-10-30(21-33(35)44)52(47,48)41-36(45)39(42)16-5-17-39/h4,7,9-10,12-13,20-21,27,29,31,34H,3,5-6,8,11,14-19,22-25H2,1-2H3,(H,41,45)/b7-4+/t27-,29-,31+,34-,38-/m0/s1
InChIKeyAMMPHXUNVHUVQI-GZCMMHEFSA-N
XLogP5.29
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US11130769, Ex. No. 231
CID 146600005
[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate
CID 146545450
[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-(oxetan-3-yl)carbamate
CID 146545356
[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate
CID 146545124
(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one
CID 146595534
tert-butyl (3'R,4S,6'R,7'R,8'E,12'S)-7-chloro-7'-methoxy-12'-methyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-11'-carboxylate
CID 153492465
[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3-(methylamino)azetidine-1-carboxylate
CID 146545010
(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-12'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
CID 146545275
US11130769, Ex. No. 119
CID 146595578
US11130769, Ex. No. 29
CID 146595925
[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 3,3-difluoroazetidine-1-carboxylate
CID 146545417
(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one
CID 146595873

Frequently Asked Questions

What is the IUPAC name of US11130769, Ex. No. 241?
The IUPAC name of US11130769, Ex. No. 241 (CID 146596034) is not available.
What is the SMILES notation for US11130769, Ex. No. 241?
The canonical SMILES for US11130769, Ex. No. 241 is CN(C(=O)O[C@H]1/C=C/CN(C)C2(CCC2)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3)[C@H]1CCOC1.
What is the InChIKey of US11130769, Ex. No. 241?
The InChIKey is AMMPHXUNVHUVQI-GZCMMHEFSA-N. The full InChI is InChI=1S/C39H49ClN4O7S/c1-42-18-4-7-34(51-37(46)43(2)29-14-19-49-23-29)31-11-8-27(31)22-44-24-38(15-3-6-26-20-28(40)9-12-32(26)38)25-50-35-13-10-30(21-33(35)44)52(47,48)41-36(45)39(42)16-5-17-39/h4,7,9-10,12-13,20-21,27,29,31,34H,3,5-6,8,11,14-19,22-25H2,1-2H3,(H,41,45)/b7-4+/t27-,29-,31+,34-,38-/m0/s1.
What are the key properties of US11130769, Ex. No. 241?
US11130769, Ex. No. 241 has a molecular weight of 753.36 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for US11130769, Ex. No. 241 is sourced from PubChem (CID 146596034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).