N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide

C40H54N2O6 — CID 10628130

IUPACN-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide
SMILESCCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CC(O)CO)C(C)(C)c2ccccc2)CCCC1
InChIInChI=1S/C40H54N2O6/c1-5-40(21-11-12-22-40)41(23-24-43)37(47)35-16-10-9-13-30(35)19-20-33(45)26-31-18-17-29(2)25-36(31)38(48)42(27-34(46)28-44)39(3,4)32-14-7-6-8-15-32/h6-10,13-18,25,33-34,43-46H,5,11-12,19-24,26-28H2,1-4H3
InChIKeyGZEGBLNQSKKXCB-UHFFFAOYSA-N
MW658.88 g/mol
LogP5.42
Rot. Bonds16

About N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide

N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide (PubChem CID 10628130) has the molecular formula C40H54N2O6 and a molecular weight of 658.88 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide
PubChem CID10628130
Molecular FormulaC40H54N2O6
Molecular Weight658.88 g/mol
Exact Mass658.40
IUPAC NameN-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide
SMILESCCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CC(O)CO)C(C)(C)c2ccccc2)CCCC1
InChIInChI=1S/C40H54N2O6/c1-5-40(21-11-12-22-40)41(23-24-43)37(47)35-16-10-9-13-30(35)19-20-33(45)26-31-18-17-29(2)25-36(31)38(48)42(27-34(46)28-44)39(3,4)32-14-7-6-8-15-32/h6-10,13-18,25,33-34,43-46H,5,11-12,19-24,26-28H2,1-4H3
InChIKeyGZEGBLNQSKKXCB-UHFFFAOYSA-N
XLogP5.42
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide (CID 10628130) is N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide is CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CC(O)CO)C(C)(C)c2ccccc2)CCCC1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide?
The InChIKey is GZEGBLNQSKKXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O6/c1-5-40(21-11-12-22-40)41(23-24-43)37(47)35-16-10-9-13-30(35)19-20-33(45)26-31-18-17-29(2)25-36(31)38(48)42(27-34(46)28-44)39(3,4)32-14-7-6-8-15-32/h6-10,13-18,25,33-34,43-46H,5,11-12,19-24,26-28H2,1-4H3.
What are the key properties of N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide?
N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide has a molecular weight of 658.88 g/mol, XLogP of 5.42, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2-[4-[2-[(1-ethylcyclopentyl)-(2-hydroxyethyl)carbamoyl]phenyl]-2-hydroxybutyl]-5-methyl-N-(2-phenylpropan-2-yl)benzamide is sourced from PubChem (CID 10628130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).