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

C32H33N5O7S — CID 98104340

IUPAC(2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C32H33N5O7S/c1-35-26-11-5-4-10-25(26)34-30(35)29(31(39)33-18-23-8-7-17-44-23)36(19-21-13-15-22(43-2)16-14-21)28(38)20-37-32(40)24-9-3-6-12-27(24)45(37,41)42/h3-6,9-16,23,29H,7-8,17-20H2,1-2H3,(H,33,39)/t23-,29-/m0/s1
InChIKeyGCSMCNYCKCBNCZ-IADCTJSHSA-N
MW631.71 g/mol
LogP2.79
Rot. Bonds10

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

(2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98104340) has the molecular formula C32H33N5O7S and a molecular weight of 631.71 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID98104340
Molecular FormulaC32H33N5O7S
Molecular Weight631.71 g/mol
Exact Mass631.21
IUPAC Name(2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C32H33N5O7S/c1-35-26-11-5-4-10-25(26)34-30(35)29(31(39)33-18-23-8-7-17-44-23)36(19-21-13-15-22(43-2)16-14-21)28(38)20-37-32(40)24-9-3-6-12-27(24)45(37,41)42/h3-6,9-16,23,29H,7-8,17-20H2,1-2H3,(H,33,39)/t23-,29-/m0/s1
InChIKeyGCSMCNYCKCBNCZ-IADCTJSHSA-N
XLogP2.79
TPSA140.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98104340) is (2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is GCSMCNYCKCBNCZ-IADCTJSHSA-N. The full InChI is InChI=1S/C32H33N5O7S/c1-35-26-11-5-4-10-25(26)34-30(35)29(31(39)33-18-23-8-7-17-44-23)36(19-21-13-15-22(43-2)16-14-21)28(38)20-37-32(40)24-9-3-6-12-27(24)45(37,41)42/h3-6,9-16,23,29H,7-8,17-20H2,1-2H3,(H,33,39)/t23-,29-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
(2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 631.71 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98104340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).