1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea

C37H49ClN4O10S — CID 146410125

About 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea

1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea (PubChem CID 146410125) has the molecular formula C37H49ClN4O10S and a molecular weight of 777.34 g/mol. Its IUPAC name is 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea
• PubChem CID: 146410125
• Molecular Formula: C37H49ClN4O10S
• Molecular Weight: 777.34 g/mol
• Exact Mass: 776.29
• IUPAC Name: 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea
• SMILES: CCN(CCOCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C37H49ClN4O10S/c1-2-42(17-20-50-19-16-40-36(47)41-23-33(45)35(46)32(44)12-18-43)53(48,49)27-9-10-31(38)25(21-27)24-51-37(13-14-37)30-22-39-15-11-28(30)29-5-3-4-6-34(29)52-26-7-8-26/h3-6,9-11,15,21-22,26,32-33,35,43-46H,2,7-8,12-14,16-20,23-24H2,1H3,(H2,40,41,47)/t32-,33+,35+/m1/s1
• InChIKey: NJFSWHDYHINQOO-QDHDVKAFSA-N
• XLogP: 2.94
• TPSA: 200.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.34
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
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-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

The IUPAC name of 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea (CID 146410125) is 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea.

What is the SMILES notation for 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

The canonical SMILES for 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea is CCN(CCOCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

The InChIKey is NJFSWHDYHINQOO-QDHDVKAFSA-N. The full InChI is InChI=1S/C37H49ClN4O10S/c1-2-42(17-20-50-19-16-40-36(47)41-23-33(45)35(46)32(44)12-18-43)53(48,49)27-9-10-31(38)25(21-27)24-51-37(13-14-37)30-22-39-15-11-28(30)29-5-3-4-6-34(29)52-26-7-8-26/h3-6,9-11,15,21-22,26,32-33,35,43-46H,2,7-8,12-14,16-20,23-24H2,1H3,(H2,40,41,47)/t32-,33+,35+/m1/s1.

What are the key properties of 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea has a molecular weight of 777.34 g/mol, XLogP of 2.94, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]ethoxy]ethyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea is sourced from PubChem (CID 146410125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).