1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid

C32H40N2O7S — CID 70238690

IUPAC1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid
SMILESCOc1cccc([C@H]2S[C@H](CC(=O)N3CCCC(C(=O)O)C3)C(=O)N3c4c(cc(C)cc42)OC[C@H]3C(C)(C)C)c1OC
InChIInChI=1S/C32H40N2O7S/c1-18-13-21-27-23(14-18)41-17-25(32(2,3)4)34(27)30(36)24(15-26(35)33-12-8-9-19(16-33)31(37)38)42-29(21)20-10-7-11-22(39-5)28(20)40-6/h7,10-11,13-14,19,24-25,29H,8-9,12,15-17H2,1-6H3,(H,37,38)/t19?,24-,25+,29-/m1/s1
InChIKeyQNOSSQJUAUYSHO-IFOKWPAZSA-N
MW596.75 g/mol
LogP5.07
Rot. Bonds6

About 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid

1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 70238690) has the molecular formula C32H40N2O7S and a molecular weight of 596.75 g/mol. Its IUPAC name is 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID70238690
Molecular FormulaC32H40N2O7S
Molecular Weight596.75 g/mol
Exact Mass596.26
IUPAC Name1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid
SMILESCOc1cccc([C@H]2S[C@H](CC(=O)N3CCCC(C(=O)O)C3)C(=O)N3c4c(cc(C)cc42)OC[C@H]3C(C)(C)C)c1OC
InChIInChI=1S/C32H40N2O7S/c1-18-13-21-27-23(14-18)41-17-25(32(2,3)4)34(27)30(36)24(15-26(35)33-12-8-9-19(16-33)31(37)38)42-29(21)20-10-7-11-22(39-5)28(20)40-6/h7,10-11,13-14,19,24-25,29H,8-9,12,15-17H2,1-6H3,(H,37,38)/t19?,24-,25+,29-/m1/s1
InChIKeyQNOSSQJUAUYSHO-IFOKWPAZSA-N
XLogP5.07
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[(2S,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid
CID 15978517
(2R)-1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 70237916
1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-7-methyl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 70031815
(3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid
CID 15978659
2-[(2R,10S,12R)-10-(2,3-dimethoxyphenyl)-2,7-dimethyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid
CID 70234900
(3S)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113565
1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid
CID 70237438
1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 67762453
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 120684308
1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 67762678
1-[3-(2-methoxyphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 45429307

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid (CID 70238690) is 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid is COc1cccc([C@H]2S[C@H](CC(=O)N3CCCC(C(=O)O)C3)C(=O)N3c4c(cc(C)cc42)OC[C@H]3C(C)(C)C)c1OC.
What is the InChIKey of 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is QNOSSQJUAUYSHO-IFOKWPAZSA-N. The full InChI is InChI=1S/C32H40N2O7S/c1-18-13-21-27-23(14-18)41-17-25(32(2,3)4)34(27)30(36)24(15-26(35)33-12-8-9-19(16-33)31(37)38)42-29(21)20-10-7-11-22(39-5)28(20)40-6/h7,10-11,13-14,19,24-25,29H,8-9,12,15-17H2,1-6H3,(H,37,38)/t19?,24-,25+,29-/m1/s1.
What are the key properties of 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid?
1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 596.75 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70238690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).