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

C38H50ClN3O8 — CID 129241691

IUPAC1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1C)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H50ClN3O8/c1-3-42(37(48)41-21-32(44)35(46)36(47)33(45)22-43)17-7-6-8-25-19-31(39)26(18-24(25)2)23-49-38(14-15-38)30-20-40-16-13-28(30)29-9-4-5-10-34(29)50-27-11-12-27/h4-5,9-10,13,16,18-20,27,32-33,35-36,43-47H,3,6-8,11-12,14-15,17,21-23H2,1-2H3,(H,41,48)/t32-,33+,35+,36+/m0/s1
InChIKeyQGHNLTGMOVKBNT-BTHRSQNSSA-N
MW712.28 g/mol
LogP4.25
Rot. Bonds19

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

1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 129241691) has the molecular formula C38H50ClN3O8 and a molecular weight of 712.28 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID129241691
Molecular FormulaC38H50ClN3O8
Molecular Weight712.28 g/mol
Exact Mass711.33
IUPAC Name1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1C)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H50ClN3O8/c1-3-42(37(48)41-21-32(44)35(46)36(47)33(45)22-43)17-7-6-8-25-19-31(39)26(18-24(25)2)23-49-38(14-15-38)30-20-40-16-13-28(30)29-9-4-5-10-34(29)50-27-11-12-27/h4-5,9-10,13,16,18-20,27,32-33,35-36,43-47H,3,6-8,11-12,14-15,17,21-23H2,1-2H3,(H,41,48)/t32-,33+,35+,36+/m0/s1
InChIKeyQGHNLTGMOVKBNT-BTHRSQNSSA-N
XLogP4.25
TPSA164.84 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.28
LogP ≤ 54.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(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 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 129241691) is 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is CCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1C)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is QGHNLTGMOVKBNT-BTHRSQNSSA-N. The full InChI is InChI=1S/C38H50ClN3O8/c1-3-42(37(48)41-21-32(44)35(46)36(47)33(45)22-43)17-7-6-8-25-19-31(39)26(18-24(25)2)23-49-38(14-15-38)30-20-40-16-13-28(30)29-9-4-5-10-34(29)50-27-11-12-27/h4-5,9-10,13,16,18-20,27,32-33,35-36,43-47H,3,6-8,11-12,14-15,17,21-23H2,1-2H3,(H,41,48)/t32-,33+,35+,36+/m0/s1.
What are the key properties of 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 712.28 g/mol, XLogP of 4.25, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-ethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 129241691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).