N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide

C39H52N4O8 — CID 139424181

IUPACN-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
SMILESCc1ccc(C(C)CCCC(=O)N(CC(N)=O)CC(O)C(O)C(O)C(O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C39H52N4O8/c1-24(6-5-9-36(48)43(22-35(40)47)21-32(45)37(49)38(50)33(46)23-44)26-11-10-25(2)27(18-26)19-42-39(15-16-39)31-20-41-17-14-29(31)30-7-3-4-8-34(30)51-28-12-13-28/h3-4,7-8,10-11,14,17-18,20,24,28,32-33,37-38,42,44-46,49-50H,5-6,9,12-13,15-16,19,21-23H2,1-2H3,(H2,40,47)
InChIKeyWPEUDZXSFLFWJJ-UHFFFAOYSA-N
MW704.86 g/mol
LogP2.40
Rot. Bonds20

About N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide

N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide (PubChem CID 139424181) has the molecular formula C39H52N4O8 and a molecular weight of 704.86 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
PubChem CID139424181
Molecular FormulaC39H52N4O8
Molecular Weight704.86 g/mol
Exact Mass704.38
IUPAC NameN-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
SMILESCc1ccc(C(C)CCCC(=O)N(CC(N)=O)CC(O)C(O)C(O)C(O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C39H52N4O8/c1-24(6-5-9-36(48)43(22-35(40)47)21-32(45)37(49)38(50)33(46)23-44)26-11-10-25(2)27(18-26)19-42-39(15-16-39)31-20-41-17-14-29(31)30-7-3-4-8-34(30)51-28-12-13-28/h3-4,7-8,10-11,14,17-18,20,24,28,32-33,37-38,42,44-46,49-50H,5-6,9,12-13,15-16,19,21-23H2,1-2H3,(H2,40,47)
InChIKeyWPEUDZXSFLFWJJ-UHFFFAOYSA-N
XLogP2.40
TPSA198.70 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 52.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide (CID 139424181) is N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide is Cc1ccc(C(C)CCCC(=O)N(CC(N)=O)CC(O)C(O)C(O)C(O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?
The InChIKey is WPEUDZXSFLFWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O8/c1-24(6-5-9-36(48)43(22-35(40)47)21-32(45)37(49)38(50)33(46)23-44)26-11-10-25(2)27(18-26)19-42-39(15-16-39)31-20-41-17-14-29(31)30-7-3-4-8-34(30)51-28-12-13-28/h3-4,7-8,10-11,14,17-18,20,24,28,32-33,37-38,42,44-46,49-50H,5-6,9,12-13,15-16,19,21-23H2,1-2H3,(H2,40,47).
What are the key properties of N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?
N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide has a molecular weight of 704.86 g/mol, XLogP of 2.40, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide is sourced from PubChem (CID 139424181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).