N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide

C38H49Cl2N3O8 — CID 129241559

IUPACN-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESCN(C)CC(=O)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H49Cl2N3O8/c1-42(2)21-35(47)43(20-32(45)36(48)37(49)33(46)22-44)16-6-5-7-24-17-31(40)25(18-30(24)39)23-50-38(13-14-38)29-19-41-15-12-27(29)28-8-3-4-9-34(28)51-26-10-11-26/h3-4,8-9,12,15,17-19,26,32-33,36-37,44-46,48-49H,5-7,10-11,13-14,16,20-23H2,1-2H3/t32-,33+,36+,37+/m0/s1
InChIKeySYYCTRZEQIZXQH-HNPAOZEISA-N
MW746.73 g/mol
LogP3.95
Rot. Bonds20

About N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide

N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide (PubChem CID 129241559) has the molecular formula C38H49Cl2N3O8 and a molecular weight of 746.73 g/mol. Its IUPAC name is N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide.

Molecular Properties

Compound NameN-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
PubChem CID129241559
Molecular FormulaC38H49Cl2N3O8
Molecular Weight746.73 g/mol
Exact Mass745.29
IUPAC NameN-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
SMILESCN(C)CC(=O)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H49Cl2N3O8/c1-42(2)21-35(47)43(20-32(45)36(48)37(49)33(46)22-44)16-6-5-7-24-17-31(40)25(18-30(24)39)23-50-38(13-14-38)29-19-41-15-12-27(29)28-8-3-4-9-34(28)51-26-10-11-26/h3-4,8-9,12,15,17-19,26,32-33,36-37,44-46,48-49H,5-7,10-11,13-14,16,20-23H2,1-2H3/t32-,33+,36+,37+/m0/s1
InChIKeySYYCTRZEQIZXQH-HNPAOZEISA-N
XLogP3.95
TPSA156.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.73
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide with MolForge

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Related Compounds

5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-(2-hydroxyethoxy)ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129241533
(2R,3S,4R,5R)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
CID 129241540
(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5-tetrahydroxy-N-methyl-6-morpholin-4-ylhexanamide
CID 129241541
N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
CID 129241542
2-[1-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylazetidin-3-yl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
CID 129241543
1-[4-[2,5-dichloro-4-[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241544
(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide
CID 129241545
4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid
CID 129241551
1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241552
(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide
CID 129241558
N-[2-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
CID 129241561
(5R)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129241569

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The IUPAC name of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide (CID 129241559) is N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide.
What is the SMILES notation for N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The canonical SMILES for N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide is CN(C)CC(=O)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
The InChIKey is SYYCTRZEQIZXQH-HNPAOZEISA-N. The full InChI is InChI=1S/C38H49Cl2N3O8/c1-42(2)21-35(47)43(20-32(45)36(48)37(49)33(46)22-44)16-6-5-7-24-17-31(40)25(18-30(24)39)23-50-38(13-14-38)29-19-41-15-12-27(29)28-8-3-4-9-34(28)51-26-10-11-26/h3-4,8-9,12,15,17-19,26,32-33,36-37,44-46,48-49H,5-7,10-11,13-14,16,20-23H2,1-2H3/t32-,33+,36+,37+/m0/s1.
What are the key properties of N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide?
N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide has a molecular weight of 746.73 g/mol, XLogP of 3.95, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-(dimethylamino)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide is sourced from PubChem (CID 129241559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).