3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

C36H46Cl2N4O8 — CID 129241756

IUPAC3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCc1cc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3COC3)CC2)cc1Cl
InChIInChI=1S/C36H46Cl2N4O8/c1-42(18-30(44)33(46)34(47)31(45)19-43)35(48)40-12-5-4-6-22-14-29(38)23(15-28(22)37)16-41-36(10-11-36)27-17-39-13-9-25(27)26-7-2-3-8-32(26)50-24-20-49-21-24/h2-3,7-9,13-15,17,24,30-31,33-34,41,43-47H,4-6,10-12,16,18-21H2,1H3,(H,40,48)/t30-,31+,33+,34+/m0/s1
InChIKeyKMTSJMLABYAMLR-WVBWOMQXSA-N
MW733.69 g/mol
LogP3.01
Rot. Bonds18

About 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 129241756) has the molecular formula C36H46Cl2N4O8 and a molecular weight of 733.69 g/mol. Its IUPAC name is 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID129241756
Molecular FormulaC36H46Cl2N4O8
Molecular Weight733.69 g/mol
Exact Mass732.27
IUPAC Name3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCc1cc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3COC3)CC2)cc1Cl
InChIInChI=1S/C36H46Cl2N4O8/c1-42(18-30(44)33(46)34(47)31(45)19-43)35(48)40-12-5-4-6-22-14-29(38)23(15-28(22)37)16-41-36(10-11-36)27-17-39-13-9-25(27)26-7-2-3-8-32(26)50-24-20-49-21-24/h2-3,7-9,13-15,17,24,30-31,33-34,41,43-47H,4-6,10-12,16,18-21H2,1H3,(H,40,48)/t30-,31+,33+,34+/m0/s1
InChIKeyKMTSJMLABYAMLR-WVBWOMQXSA-N
XLogP3.01
TPSA176.87 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.69
LogP ≤ 53.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 129241756) is 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCc1cc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3COC3)CC2)cc1Cl.
What is the InChIKey of 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is KMTSJMLABYAMLR-WVBWOMQXSA-N. The full InChI is InChI=1S/C36H46Cl2N4O8/c1-42(18-30(44)33(46)34(47)31(45)19-43)35(48)40-12-5-4-6-22-14-29(38)23(15-28(22)37)16-41-36(10-11-36)27-17-39-13-9-25(27)26-7-2-3-8-32(26)50-24-20-49-21-24/h2-3,7-9,13-15,17,24,30-31,33-34,41,43-47H,4-6,10-12,16,18-21H2,1H3,(H,40,48)/t30-,31+,33+,34+/m0/s1.
What are the key properties of 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 733.69 g/mol, XLogP of 3.01, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,5-dichloro-4-[[[1-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 129241756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).