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

C28H36N4O7S — CID 6670592

IUPAC(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](C(C)C)C=C(C(=O)NCc3nc4ccccc4[nH]3)O2)cc1
InChIInChI=1S/C28H36N4O7S/c1-19(2)20-16-25(28(34)29-18-26-30-23-6-4-5-7-24(23)31-26)39-27(17-20)38-15-13-32(12-14-33)40(35,36)22-10-8-21(37-3)9-11-22/h4-11,16,19-20,27,33H,12-15,17-18H2,1-3H3,(H,29,34)(H,30,31)/t20-,27+/m1/s1
InChIKeyFJGVOAPEYRPORI-HRFSGMKKSA-N
MW572.68 g/mol
LogP2.79
Rot. Bonds13

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

(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670592) has the molecular formula C28H36N4O7S and a molecular weight of 572.68 g/mol. Its IUPAC name is (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670592
Molecular FormulaC28H36N4O7S
Molecular Weight572.68 g/mol
Exact Mass572.23
IUPAC Name(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](C(C)C)C=C(C(=O)NCc3nc4ccccc4[nH]3)O2)cc1
InChIInChI=1S/C28H36N4O7S/c1-19(2)20-16-25(28(34)29-18-26-30-23-6-4-5-7-24(23)31-26)39-27(17-20)38-15-13-32(12-14-33)40(35,36)22-10-8-21(37-3)9-11-22/h4-11,16,19-20,27,33H,12-15,17-18H2,1-3H3,(H,29,34)(H,30,31)/t20-,27+/m1/s1
InChIKeyFJGVOAPEYRPORI-HRFSGMKKSA-N
XLogP2.79
TPSA143.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670592) is (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](C(C)C)C=C(C(=O)NCc3nc4ccccc4[nH]3)O2)cc1.
What is the InChIKey of (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is FJGVOAPEYRPORI-HRFSGMKKSA-N. The full InChI is InChI=1S/C28H36N4O7S/c1-19(2)20-16-25(28(34)29-18-26-30-23-6-4-5-7-24(23)31-26)39-27(17-20)38-15-13-32(12-14-33)40(35,36)22-10-8-21(37-3)9-11-22/h4-11,16,19-20,27,33H,12-15,17-18H2,1-3H3,(H,29,34)(H,30,31)/t20-,27+/m1/s1.
What are the key properties of (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 572.68 g/mol, XLogP of 2.79, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).