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

C36H46ClN3O10S — CID 161271838

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

1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 161271838) has the molecular formula C36H46ClN3O10S and a molecular weight of 748.29 g/mol. Its IUPAC name is 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylpentyl]-3-[(2R,3S,4S,5S)-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]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea
• PubChem CID: 161271838
• Molecular Formula: C36H46ClN3O10S
• Molecular Weight: 748.29 g/mol
• Exact Mass: 747.26
• IUPAC Name: 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea
• SMILES: O=C(NCCCCCS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
• InChI: InChI=1S/C36H46ClN3O10S/c37-29-11-10-25(51(47,48)17-5-1-4-15-39-35(46)40-20-30(42)33(44)34(45)31(43)21-41)18-23(29)22-49-36(13-14-36)28-19-38-16-12-26(28)27-6-2-3-7-32(27)50-24-8-9-24/h2-3,6-7,10-12,16,18-19,24,30-31,33-34,41-45H,1,4-5,8-9,13-15,17,20-22H2,(H2,39,40,46)/t30-,31+,33+,34+/m1/s1
• InChIKey: VDXQGKLZVHJBNT-LVPKLHHISA-N
• XLogP: 2.83
• TPSA: 207.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.29
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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]sulfonylpentyl]-3-[(2R,3S,4S,5S)-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]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 161271838) is 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylpentyl]-3-[(2R,3S,4S,5S)-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]sulfonylpentyl]-3-[(2R,3S,4S,5S)-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]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea is O=C(NCCCCCS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.

What is the InChIKey of 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea?

The InChIKey is VDXQGKLZVHJBNT-LVPKLHHISA-N. The full InChI is InChI=1S/C36H46ClN3O10S/c37-29-11-10-25(51(47,48)17-5-1-4-15-39-35(46)40-20-30(42)33(44)34(45)31(43)21-41)18-23(29)22-49-36(13-14-36)28-19-38-16-12-26(28)27-6-2-3-7-32(27)50-24-8-9-24/h2-3,6-7,10-12,16,18-19,24,30-31,33-34,41-45H,1,4-5,8-9,13-15,17,20-22H2,(H2,39,40,46)/t30-,31+,33+,34+/m1/s1.

What are the key properties of 1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea?

1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 748.29 g/mol, XLogP of 2.83, 20 rotatable bonds, 7 hydrogen bond donors, and 11 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]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 161271838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).