(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C32H34N4O9S — CID 6668244

IUPAC(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)NCc3nc4ccccc4[nH]3)O2)cc1
InChIInChI=1S/C32H34N4O9S/c1-41-23-7-9-24(10-8-23)46(39,40)36(12-14-37)13-15-42-31-18-22(21-6-11-27-28(16-21)44-20-43-27)17-29(45-31)32(38)33-19-30-34-25-4-2-3-5-26(25)35-30/h2-11,16-17,22,31,37H,12-15,18-20H2,1H3,(H,33,38)(H,34,35)/t22-,31+/m1/s1
InChIKeyNVGVSWDPHWOLBN-UVDDSOTQSA-N
MW650.71 g/mol
LogP3.03
Rot. Bonds13

About (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668244) has the molecular formula C32H34N4O9S and a molecular weight of 650.71 g/mol. Its IUPAC name is (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668244
Molecular FormulaC32H34N4O9S
Molecular Weight650.71 g/mol
Exact Mass650.20
IUPAC Name(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)NCc3nc4ccccc4[nH]3)O2)cc1
InChIInChI=1S/C32H34N4O9S/c1-41-23-7-9-24(10-8-23)46(39,40)36(12-14-37)13-15-42-31-18-22(21-6-11-27-28(16-21)44-20-43-27)17-29(45-31)32(38)33-19-30-34-25-4-2-3-5-26(25)35-30/h2-11,16-17,22,31,37H,12-15,18-20H2,1H3,(H,33,38)(H,34,35)/t22-,31+/m1/s1
InChIKeyNVGVSWDPHWOLBN-UVDDSOTQSA-N
XLogP3.03
TPSA161.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.71
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668244) is (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)NCc3nc4ccccc4[nH]3)O2)cc1.
What is the InChIKey of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is NVGVSWDPHWOLBN-UVDDSOTQSA-N. The full InChI is InChI=1S/C32H34N4O9S/c1-41-23-7-9-24(10-8-23)46(39,40)36(12-14-37)13-15-42-31-18-22(21-6-11-27-28(16-21)44-20-43-27)17-29(45-31)32(38)33-19-30-34-25-4-2-3-5-26(25)35-30/h2-11,16-17,22,31,37H,12-15,18-20H2,1H3,(H,33,38)(H,34,35)/t22-,31+/m1/s1.
What are the key properties of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 650.71 g/mol, XLogP of 3.03, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).