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

C35H45ClN4O11S — CID 129242788

IUPAC1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESO=C(NCCOCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H45ClN4O11S/c36-28-8-7-24(52(47,48)40-14-16-49-15-13-38-34(46)39-19-29(42)32(44)33(45)30(43)20-41)17-22(28)21-50-35(10-11-35)27-18-37-12-9-25(27)26-3-1-2-4-31(26)51-23-5-6-23/h1-4,7-9,12,17-18,23,29-30,32-33,40-45H,5-6,10-11,13-16,19-21H2,(H2,38,39,46)/t29-,30+,32+,33+/m0/s1
InChIKeyVKVBPTWQTIWKQM-GITOVDKFSA-N
MW765.28 g/mol
LogP1.18
Rot. Bonds21

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

1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 129242788) has the molecular formula C35H45ClN4O11S and a molecular weight of 765.28 g/mol. Its IUPAC name is 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID129242788
Molecular FormulaC35H45ClN4O11S
Molecular Weight765.28 g/mol
Exact Mass764.25
IUPAC Name1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESO=C(NCCOCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H45ClN4O11S/c36-28-8-7-24(52(47,48)40-14-16-49-15-13-38-34(46)39-19-29(42)32(44)33(45)30(43)20-41)17-22(28)21-50-35(10-11-35)27-18-37-12-9-25(27)26-3-1-2-4-31(26)51-23-5-6-23/h1-4,7-9,12,17-18,23,29-30,32-33,40-45H,5-6,10-11,13-16,19-21H2,(H2,38,39,46)/t29-,30+,32+,33+/m0/s1
InChIKeyVKVBPTWQTIWKQM-GITOVDKFSA-N
XLogP1.18
TPSA229.03 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.28
LogP ≤ 51.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 129242788) is 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is O=C(NCCOCCNS(=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-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is VKVBPTWQTIWKQM-GITOVDKFSA-N. The full InChI is InChI=1S/C35H45ClN4O11S/c36-28-8-7-24(52(47,48)40-14-16-49-15-13-38-34(46)39-19-29(42)32(44)33(45)30(43)20-41)17-22(28)21-50-35(10-11-35)27-18-37-12-9-25(27)26-3-1-2-4-31(26)51-23-5-6-23/h1-4,7-9,12,17-18,23,29-30,32-33,40-45H,5-6,10-11,13-16,19-21H2,(H2,38,39,46)/t29-,30+,32+,33+/m0/s1.
What are the key properties of 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 765.28 g/mol, XLogP of 1.18, 21 rotatable bonds, 8 hydrogen bond donors, and 12 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]sulfonylamino]ethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 129242788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).