(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C33H37N3O9S — CID 99655697

IUPAC(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C33H37N3O9S/c1-42-24-9-6-8-23(19-24)31(32(38)34-20-25-10-7-17-45-25)35(16-15-22-13-14-27(43-2)28(18-22)44-3)30(37)21-36-33(39)26-11-4-5-12-29(26)46(36,40)41/h4-6,8-9,11-14,18-19,25,31H,7,10,15-17,20-21H2,1-3H3,(H,34,38)/t25-,31+/m1/s1
InChIKeyQGTCUPKHOAXFSR-NJHZRGNWSA-N
MW651.74 g/mol
LogP2.96
Rot. Bonds13

About (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 99655697) has the molecular formula C33H37N3O9S and a molecular weight of 651.74 g/mol. Its IUPAC name is (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID99655697
Molecular FormulaC33H37N3O9S
Molecular Weight651.74 g/mol
Exact Mass651.23
IUPAC Name(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C33H37N3O9S/c1-42-24-9-6-8-23(19-24)31(32(38)34-20-25-10-7-17-45-25)35(16-15-22-13-14-27(43-2)28(18-22)44-3)30(37)21-36-33(39)26-11-4-5-12-29(26)46(36,40)41/h4-6,8-9,11-14,18-19,25,31H,7,10,15-17,20-21H2,1-3H3,(H,34,38)/t25-,31+/m1/s1
InChIKeyQGTCUPKHOAXFSR-NJHZRGNWSA-N
XLogP2.96
TPSA140.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.74
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98099345
(2R)-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide
CID 92906668
(2R)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 98104324
(2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 98104310
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25314555
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191564
methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate
CID 98091735
(2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 98104320
(2R)-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92906666
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098855
N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 3215441
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98099338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 99655697) is (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is QGTCUPKHOAXFSR-NJHZRGNWSA-N. The full InChI is InChI=1S/C33H37N3O9S/c1-42-24-9-6-8-23(19-24)31(32(38)34-20-25-10-7-17-45-25)35(16-15-22-13-14-27(43-2)28(18-22)44-3)30(37)21-36-33(39)26-11-4-5-12-29(26)46(36,40)41/h4-6,8-9,11-14,18-19,25,31H,7,10,15-17,20-21H2,1-3H3,(H,34,38)/t25-,31+/m1/s1.
What are the key properties of (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 651.74 g/mol, XLogP of 2.96, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 99655697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).