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

C39H53N3O8 — CID 129241549

IUPAC5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCc1ccc(C(C)CCCC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C39H53N3O8/c1-25(6-5-9-36(47)42(18-19-43)23-33(45)37(48)38(49)34(46)24-44)27-11-10-26(2)28(20-27)21-41-39(15-16-39)32-22-40-17-14-30(32)31-7-3-4-8-35(31)50-29-12-13-29/h3-4,7-8,10-11,14,17,20,22,25,29,33-34,37-38,41,43-46,48-49H,5-6,9,12-13,15-16,18-19,21,23-24H2,1-2H3/t25?,33-,34+,37+,38+/m0/s1
InChIKeyYDWHQKBRVBNECK-HXLJIXLFSA-N
MW691.87 g/mol
LogP2.91
Rot. Bonds20

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

5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (PubChem CID 129241549) has the molecular formula C39H53N3O8 and a molecular weight of 691.87 g/mol. Its IUPAC name is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.

Molecular Properties

Compound Name5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
PubChem CID129241549
Molecular FormulaC39H53N3O8
Molecular Weight691.87 g/mol
Exact Mass691.38
IUPAC Name5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCc1ccc(C(C)CCCC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C39H53N3O8/c1-25(6-5-9-36(47)42(18-19-43)23-33(45)37(48)38(49)34(46)24-44)27-11-10-26(2)28(20-27)21-41-39(15-16-39)32-22-40-17-14-30(32)31-7-3-4-8-35(31)50-29-12-13-29/h3-4,7-8,10-11,14,17,20,22,25,29,33-34,37-38,41,43-46,48-49H,5-6,9,12-13,15-16,18-19,21,23-24H2,1-2H3/t25?,33-,34+,37+,38+/m0/s1
InChIKeyYDWHQKBRVBNECK-HXLJIXLFSA-N
XLogP2.91
TPSA175.84 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 52.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The IUPAC name of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (CID 129241549) is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.
What is the SMILES notation for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The canonical SMILES for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is Cc1ccc(C(C)CCCC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1.
What is the InChIKey of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The InChIKey is YDWHQKBRVBNECK-HXLJIXLFSA-N. The full InChI is InChI=1S/C39H53N3O8/c1-25(6-5-9-36(47)42(18-19-43)23-33(45)37(48)38(49)34(46)24-44)27-11-10-26(2)28(20-27)21-41-39(15-16-39)32-22-40-17-14-30(32)31-7-3-4-8-35(31)50-29-12-13-29/h3-4,7-8,10-11,14,17,20,22,25,29,33-34,37-38,41,43-46,48-49H,5-6,9,12-13,15-16,18-19,21,23-24H2,1-2H3/t25?,33-,34+,37+,38+/m0/s1.
What are the key properties of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide has a molecular weight of 691.87 g/mol, XLogP of 2.91, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is sourced from PubChem (CID 129241549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).