3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

C37H48ClN3O8 — CID 129241600

IUPAC3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCNC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C37H48ClN3O8/c1-23-17-25(22-48-37(13-14-37)29-19-39-16-12-27(29)28-8-3-4-9-33(28)49-26-10-11-26)30(38)18-24(23)7-5-6-15-40-36(47)41(2)20-31(43)34(45)35(46)32(44)21-42/h3-4,8-9,12,16-19,26,31-32,34-35,42-46H,5-7,10-11,13-15,20-22H2,1-2H3,(H,40,47)/t31-,32+,34+,35+/m0/s1
InChIKeyPJRPEGMFXBFZSB-CUGVKSGVSA-N
MW698.26 g/mol
LogP3.86
Rot. Bonds18

About 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 129241600) has the molecular formula C37H48ClN3O8 and a molecular weight of 698.26 g/mol. Its IUPAC name is 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID129241600
Molecular FormulaC37H48ClN3O8
Molecular Weight698.26 g/mol
Exact Mass697.31
IUPAC Name3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCNC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C37H48ClN3O8/c1-23-17-25(22-48-37(13-14-37)29-19-39-16-12-27(29)28-8-3-4-9-33(28)49-26-10-11-26)30(38)18-24(23)7-5-6-15-40-36(47)41(2)20-31(43)34(45)35(46)32(44)21-42/h3-4,8-9,12,16-19,26,31-32,34-35,42-46H,5-7,10-11,13-15,20-22H2,1-2H3,(H,40,47)/t31-,32+,34+,35+/m0/s1
InChIKeyPJRPEGMFXBFZSB-CUGVKSGVSA-N
XLogP3.86
TPSA164.84 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.26
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea with MolForge

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Related Compounds

1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241553
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129241974
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242029
1-[4-[[4-Chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
CID 175607812
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
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide
CID 129241534
(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
CID 129241538
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide
CID 129241539
(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
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 129241600) is 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is Cc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCNC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is PJRPEGMFXBFZSB-CUGVKSGVSA-N. The full InChI is InChI=1S/C37H48ClN3O8/c1-23-17-25(22-48-37(13-14-37)29-19-39-16-12-27(29)28-8-3-4-9-33(28)49-26-10-11-26)30(38)18-24(23)7-5-6-15-40-36(47)41(2)20-31(43)34(45)35(46)32(44)21-42/h3-4,8-9,12,16-19,26,31-32,34-35,42-46H,5-7,10-11,13-15,20-22H2,1-2H3,(H,40,47)/t31-,32+,34+,35+/m0/s1.
What are the key properties of 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 698.26 g/mol, XLogP of 3.86, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 129241600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).