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

C38H50ClN3O9 — CID 129241678

About 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 129241678) has the molecular formula C38H50ClN3O9 and a molecular weight of 728.28 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-(2-hydroxyethyl)-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

• Compound Name: 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-(2-hydroxyethyl)-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
• PubChem CID: 129241678
• Molecular Formula: C38H50ClN3O9
• Molecular Weight: 728.28 g/mol
• Exact Mass: 727.32
• IUPAC Name: 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-(2-hydroxyethyl)-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
• SMILES: Cc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCN(CCO)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C38H50ClN3O9/c1-24-18-26(23-50-38(12-13-38)30-20-40-14-11-28(30)29-7-2-3-8-34(29)51-27-9-10-27)31(39)19-25(24)6-4-5-15-42(16-17-43)37(49)41-21-32(45)35(47)36(48)33(46)22-44/h2-3,7-8,11,14,18-20,27,32-33,35-36,43-48H,4-6,9-10,12-13,15-17,21-23H2,1H3,(H,41,49)/t32-,33+,35+,36+/m0/s1
• InChIKey: SDJIDDUEFXNCNG-BTHRSQNSSA-N
• XLogP: 3.22
• TPSA: 185.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.28
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 129241678) is 1-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is Cc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCN(CCO)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-(2-hydroxyethyl)-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

The InChIKey is SDJIDDUEFXNCNG-BTHRSQNSSA-N. The full InChI is InChI=1S/C38H50ClN3O9/c1-24-18-26(23-50-38(12-13-38)30-20-40-14-11-28(30)29-7-2-3-8-34(29)51-27-9-10-27)31(39)19-25(24)6-4-5-15-42(16-17-43)37(49)41-21-32(45)35(47)36(48)33(46)22-44/h2-3,7-8,11,14,18-20,27,32-33,35-36,43-48H,4-6,9-10,12-13,15-17,21-23H2,1H3,(H,41,49)/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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 728.28 g/mol, XLogP of 3.22, 20 rotatable bonds, 7 hydrogen bond donors, and 10 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-(2-hydroxyethyl)-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 129241678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).