US11130769, Ex. No. 29

C32H37ClN2O6S — CID 146595925

IUPAC—
SMILESCO[C@@H]1/C=C/COC2(CC2)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C32H37ClN2O6S/c1-39-28-5-3-15-41-32(13-14-32)30(36)34-42(37,38)24-8-11-29-27(17-24)35(18-22-6-9-25(22)28)19-31(20-40-29)12-2-4-21-16-23(33)7-10-26(21)31/h3,5,7-8,10-11,16-17,22,25,28H,2,4,6,9,12-15,18-20H2,1H3,(H,34,36)/b5-3+/t22-,25+,28+,31-/m0/s1
InChIKeyWLUHTFHEKGUIFK-FAISMICISA-N
MW613.18 g/mol
LogP4.78
Rot. Bonds1

About US11130769, Ex. No. 29

US11130769, Ex. No. 29 (PubChem CID 146595925) has the molecular formula C32H37ClN2O6S and a molecular weight of 613.18 g/mol.

Molecular Properties

Compound NameUS11130769, Ex. No. 29
PubChem CID146595925
Molecular FormulaC32H37ClN2O6S
Molecular Weight613.18 g/mol
Exact Mass612.21
IUPAC Name—
SMILESCO[C@@H]1/C=C/COC2(CC2)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C32H37ClN2O6S/c1-39-28-5-3-15-41-32(13-14-32)30(36)34-42(37,38)24-8-11-29-27(17-24)35(18-22-6-9-25(22)28)19-31(20-40-29)12-2-4-21-16-23(33)7-10-26(21)31/h3,5,7-8,10-11,16-17,22,25,28H,2,4,6,9,12-15,18-20H2,1H3,(H,34,36)/b5-3+/t22-,25+,28+,31-/m0/s1
InChIKeyWLUHTFHEKGUIFK-FAISMICISA-N
XLogP4.78
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.18
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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
US11130769, Ex. No. 119
CID 146595578
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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 146545534
(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
[(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-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
(3R,6R,7S,8E,22S)-7'-chloro-7-[2-(3-fluoroazetidin-1-yl)-2-oxoethoxy]-12,12-dimethyl-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 146545217
(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
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
[(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

Frequently Asked Questions

What is the IUPAC name of US11130769, Ex. No. 29?
The IUPAC name of US11130769, Ex. No. 29 (CID 146595925) is not available.
What is the SMILES notation for US11130769, Ex. No. 29?
The canonical SMILES for US11130769, Ex. No. 29 is CO[C@@H]1/C=C/COC2(CC2)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of US11130769, Ex. No. 29?
The InChIKey is WLUHTFHEKGUIFK-FAISMICISA-N. The full InChI is InChI=1S/C32H37ClN2O6S/c1-39-28-5-3-15-41-32(13-14-32)30(36)34-42(37,38)24-8-11-29-27(17-24)35(18-22-6-9-25(22)28)19-31(20-40-29)12-2-4-21-16-23(33)7-10-26(21)31/h3,5,7-8,10-11,16-17,22,25,28H,2,4,6,9,12-15,18-20H2,1H3,(H,34,36)/b5-3+/t22-,25+,28+,31-/m0/s1.
What are the key properties of US11130769, Ex. No. 29?
US11130769, Ex. No. 29 has a molecular weight of 613.18 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for US11130769, Ex. No. 29 is sourced from PubChem (CID 146595925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).