US11130769, Ex. No. 119

C32H38ClN3O5S — CID 146595578

IUPAC—
SMILESCO[C@@H]1/C=C/CNC2(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/C32H38ClN3O5S/c1-40-28-5-3-15-34-32(13-14-32)30(37)35-42(38,39)24-8-11-29-27(17-24)36(18-22-6-9-25(22)28)19-31(20-41-29)12-2-4-21-16-23(33)7-10-26(21)31/h3,5,7-8,10-11,16-17,22,25,28,34H,2,4,6,9,12-15,18-20H2,1H3,(H,35,37)/b5-3+/t22-,25+,28+,31-/m0/s1
InChIKeyBMFMJUPHHNRDFS-FAISMICISA-N
MW612.19 g/mol
LogP4.35
Rot. Bonds1

About US11130769, Ex. No. 119

US11130769, Ex. No. 119 (PubChem CID 146595578) has the molecular formula C32H38ClN3O5S and a molecular weight of 612.19 g/mol.

Molecular Properties

Compound NameUS11130769, Ex. No. 119
PubChem CID146595578
Molecular FormulaC32H38ClN3O5S
Molecular Weight612.19 g/mol
Exact Mass611.22
IUPAC Name—
SMILESCO[C@@H]1/C=C/CNC2(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/C32H38ClN3O5S/c1-40-28-5-3-15-34-32(13-14-32)30(37)35-42(38,39)24-8-11-29-27(17-24)36(18-22-6-9-25(22)28)19-31(20-41-29)12-2-4-21-16-23(33)7-10-26(21)31/h3,5,7-8,10-11,16-17,22,25,28,34H,2,4,6,9,12-15,18-20H2,1H3,(H,35,37)/b5-3+/t22-,25+,28+,31-/m0/s1
InChIKeyBMFMJUPHHNRDFS-FAISMICISA-N
XLogP4.35
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.19
LogP ≤ 54.35
H-Bond Donors ≤ 52
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. 29
CID 146595925
(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
(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
(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[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]-13'-one
CID 146545192
(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
(3'R,4S,6'R,7'S,8'E,11'S,12'S)-6-chloro-7'-methoxy-12'-(methoxymethyl)-11'-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 146595516
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-12'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-7'-methoxy-11'-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 146595511
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-(methylamino)azetidine-1-carboxylate
CID 146545010
(3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one
CID 159880497

Frequently Asked Questions

What is the IUPAC name of US11130769, Ex. No. 119?
The IUPAC name of US11130769, Ex. No. 119 (CID 146595578) is not available.
What is the SMILES notation for US11130769, Ex. No. 119?
The canonical SMILES for US11130769, Ex. No. 119 is CO[C@@H]1/C=C/CNC2(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. 119?
The InChIKey is BMFMJUPHHNRDFS-FAISMICISA-N. The full InChI is InChI=1S/C32H38ClN3O5S/c1-40-28-5-3-15-34-32(13-14-32)30(37)35-42(38,39)24-8-11-29-27(17-24)36(18-22-6-9-25(22)28)19-31(20-41-29)12-2-4-21-16-23(33)7-10-26(21)31/h3,5,7-8,10-11,16-17,22,25,28,34H,2,4,6,9,12-15,18-20H2,1H3,(H,35,37)/b5-3+/t22-,25+,28+,31-/m0/s1.
What are the key properties of US11130769, Ex. No. 119?
US11130769, Ex. No. 119 has a molecular weight of 612.19 g/mol, XLogP of 4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for US11130769, Ex. No. 119 is sourced from PubChem (CID 146595578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).