(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid

C35H42N6O5S — CID 153453770

IUPAC(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)ccc1C)CC1(CCNCC1)O2
InChIInChI=1S/C35H42N6O5S/c1-21-16-29-32(37-18-21)46-35(12-14-36-15-13-35)20-40(47(29,44)45)19-25-17-24(7-6-22(25)2)30(34(4,5)33(42)43)27-10-11-28-31(23(27)3)38-39-41(28)26-8-9-26/h6-7,10-11,16-18,26,30,36H,8-9,12-15,19-20H2,1-5H3,(H,42,43)/t30-/m0/s1
InChIKeyGGHWCDHUKIPVGB-PMERELPUSA-N
MW658.83 g/mol
LogP5.03
Rot. Bonds7

About (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid

(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid (PubChem CID 153453770) has the molecular formula C35H42N6O5S and a molecular weight of 658.83 g/mol. Its IUPAC name is (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid
PubChem CID153453770
Molecular FormulaC35H42N6O5S
Molecular Weight658.83 g/mol
Exact Mass658.29
IUPAC Name(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)ccc1C)CC1(CCNCC1)O2
InChIInChI=1S/C35H42N6O5S/c1-21-16-29-32(37-18-21)46-35(12-14-36-15-13-35)20-40(47(29,44)45)19-25-17-24(7-6-22(25)2)30(34(4,5)33(42)43)27-10-11-28-31(23(27)3)38-39-41(28)26-8-9-26/h6-7,10-11,16-18,26,30,36H,8-9,12-15,19-20H2,1-5H3,(H,42,43)/t30-/m0/s1
InChIKeyGGHWCDHUKIPVGB-PMERELPUSA-N
XLogP5.03
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid (CID 153453770) is (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@@H](c3ccc4c(nnn4C4CC4)c3C)C(C)(C)C(=O)O)ccc1C)CC1(CCNCC1)O2.
What is the InChIKey of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is GGHWCDHUKIPVGB-PMERELPUSA-N. The full InChI is InChI=1S/C35H42N6O5S/c1-21-16-29-32(37-18-21)46-35(12-14-36-15-13-35)20-40(47(29,44)45)19-25-17-24(7-6-22(25)2)30(34(4,5)33(42)43)27-10-11-28-31(23(27)3)38-39-41(28)26-8-9-26/h6-7,10-11,16-18,26,30,36H,8-9,12-15,19-20H2,1-5H3,(H,42,43)/t30-/m0/s1.
What are the key properties of (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid?
(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 658.83 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 153453770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).