(2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C27H40N2O7S — CID 23958543

IUPAC(2S,4R)-N,4-dicyclopentyl-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](C3CCCC3)C=C(C(=O)NC3CCCC3)O2)cc1
InChIInChI=1S/C27H40N2O7S/c1-34-23-10-12-24(13-11-23)37(32,33)29(14-16-30)15-17-35-26-19-21(20-6-2-3-7-20)18-25(36-26)27(31)28-22-8-4-5-9-22/h10-13,18,20-22,26,30H,2-9,14-17,19H2,1H3,(H,28,31)/t21-,26+/m1/s1
InChIKeyTUYRSRAWUJXQOJ-RLWLMLJZSA-N
MW536.69 g/mol
LogP3.19
Rot. Bonds12

About (2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23958543) has the molecular formula C27H40N2O7S and a molecular weight of 536.69 g/mol. Its IUPAC name is (2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23958543
Molecular FormulaC27H40N2O7S
Molecular Weight536.69 g/mol
Exact Mass536.26
IUPAC Name(2S,4R)-N,4-dicyclopentyl-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](C3CCCC3)C=C(C(=O)NC3CCCC3)O2)cc1
InChIInChI=1S/C27H40N2O7S/c1-34-23-10-12-24(13-11-23)37(32,33)29(14-16-30)15-17-35-26-19-21(20-6-2-3-7-20)18-25(36-26)27(31)28-22-8-4-5-9-22/h10-13,18,20-22,26,30H,2-9,14-17,19H2,1H3,(H,28,31)/t21-,26+/m1/s1
InChIKeyTUYRSRAWUJXQOJ-RLWLMLJZSA-N
XLogP3.19
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23958543) is (2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4R)-N,4-dicyclopentyl-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](C3CCCC3)C=C(C(=O)NC3CCCC3)O2)cc1.
What is the InChIKey of (2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is TUYRSRAWUJXQOJ-RLWLMLJZSA-N. The full InChI is InChI=1S/C27H40N2O7S/c1-34-23-10-12-24(13-11-23)37(32,33)29(14-16-30)15-17-35-26-19-21(20-6-2-3-7-20)18-25(36-26)27(31)28-22-8-4-5-9-22/h10-13,18,20-22,26,30H,2-9,14-17,19H2,1H3,(H,28,31)/t21-,26+/m1/s1.
What are the key properties of (2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 536.69 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,4-dicyclopentyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23958543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).