1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea

C39H53ClN4O11S — CID 175607873

About 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea

1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea (PubChem CID 175607873) has the molecular formula C39H53ClN4O11S and a molecular weight of 821.39 g/mol. Its IUPAC name is 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea.

Molecular Properties

• Compound Name: 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
• PubChem CID: 175607873
• Molecular Formula: C39H53ClN4O11S
• Molecular Weight: 821.39 g/mol
• Exact Mass: 820.31
• IUPAC Name: 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
• SMILES: COCCN(CCCCCNC(=O)NCC(O)C(O)C(O)C(O)CO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C39H53ClN4O11S/c1-53-20-19-44(18-6-2-5-16-42-38(50)43-23-33(46)36(48)37(49)34(47)24-45)56(51,52)28-11-12-32(40)26(21-28)25-54-39(14-15-39)31-22-41-17-13-29(31)30-7-3-4-8-35(30)55-27-9-10-27/h3-4,7-8,11-13,17,21-22,27,33-34,36-37,45-49H,2,5-6,9-10,14-16,18-20,23-25H2,1H3,(H2,42,43,50)
• InChIKey: KPVRFGCRLJPWHC-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 220.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.39
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?

The IUPAC name of 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea (CID 175607873) is 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea.

What is the SMILES notation for 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?

The canonical SMILES for 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea is COCCN(CCCCCNC(=O)NCC(O)C(O)C(O)C(O)CO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?

The InChIKey is KPVRFGCRLJPWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53ClN4O11S/c1-53-20-19-44(18-6-2-5-16-42-38(50)43-23-33(46)36(48)37(49)34(47)24-45)56(51,52)28-11-12-32(40)26(21-28)25-54-39(14-15-39)31-22-41-17-13-29(31)30-7-3-4-8-35(30)55-27-9-10-27/h3-4,7-8,11-13,17,21-22,27,33-34,36-37,45-49H,2,5-6,9-10,14-16,18-20,23-25H2,1H3,(H2,42,43,50).

What are the key properties of 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea?

1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea has a molecular weight of 821.39 g/mol, XLogP of 2.69, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea is sourced from PubChem (CID 175607873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).