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

C37H50N4O10S — CID 129242268

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

1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 129242268) has the molecular formula C37H50N4O10S and a molecular weight of 742.89 g/mol. Its IUPAC name is 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
• PubChem CID: 129242268
• Molecular Formula: C37H50N4O10S
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.32
• IUPAC Name: 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
• SMILES: Cc1ccc(S(=O)(=O)N(C)CCCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1
• InChI: InChI=1S/C37H50N4O10S/c1-24-9-12-27(52(48,49)41(2)18-6-5-16-39-36(47)40-21-31(43)34(45)35(46)32(44)22-42)19-25(24)23-50-37(14-15-37)30-20-38-17-13-28(30)29-7-3-4-8-33(29)51-26-10-11-26/h3-4,7-9,12-13,17,19-20,26,31-32,34-35,42-46H,5-6,10-11,14-16,18,21-23H2,1-2H3,(H2,39,40,47)/t31-,32+,34+,35+/m0/s1
• InChIKey: CXQHUSBMGTZUGE-CUGVKSGVSA-N
• XLogP: 1.94
• TPSA: 211.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	1.94
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-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

The IUPAC name of 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 129242268) is 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

What is the SMILES notation for 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

The canonical SMILES for 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is Cc1ccc(S(=O)(=O)N(C)CCCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1COC1(c2cnccc2-c2ccccc2OC2CC2)CC1.

What is the InChIKey of 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

The InChIKey is CXQHUSBMGTZUGE-CUGVKSGVSA-N. The full InChI is InChI=1S/C37H50N4O10S/c1-24-9-12-27(52(48,49)41(2)18-6-5-16-39-36(47)40-21-31(43)34(45)35(46)32(44)22-42)19-25(24)23-50-37(14-15-37)30-20-38-17-13-28(30)29-7-3-4-8-33(29)51-26-10-11-26/h3-4,7-9,12-13,17,19-20,26,31-32,34-35,42-46H,5-6,10-11,14-16,18,21-23H2,1-2H3,(H2,39,40,47)/t31-,32+,34+,35+/m0/s1.

What are the key properties of 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 742.89 g/mol, XLogP of 1.94, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 129242268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).