1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea

C36H47ClN4O11S — CID 129242499

IUPAC1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
SMILESCN(CCOCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C36H47ClN4O11S/c1-41(15-17-50-16-14-39-35(47)40-30(20-42)33(45)34(46)31(44)21-43)53(48,49)25-8-9-29(37)23(18-25)22-51-36(11-12-36)28-19-38-13-10-26(28)27-4-2-3-5-32(27)52-24-6-7-24/h2-5,8-10,13,18-19,24,30-31,33-34,42-46H,6-7,11-12,14-17,20-22H2,1H3,(H2,39,40,47)/t30-,31+,33+,34+/m0/s1
InChIKeyBVEDRZMIWKBSLH-WVBWOMQXSA-N
MW779.31 g/mol
LogP1.52
Rot. Bonds21

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

1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (PubChem CID 129242499) has the molecular formula C36H47ClN4O11S and a molecular weight of 779.31 g/mol. Its IUPAC name is 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.

Molecular Properties

Compound Name1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
PubChem CID129242499
Molecular FormulaC36H47ClN4O11S
Molecular Weight779.31 g/mol
Exact Mass778.27
IUPAC Name1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
SMILESCN(CCOCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C36H47ClN4O11S/c1-41(15-17-50-16-14-39-35(47)40-30(20-42)33(45)34(46)31(44)21-43)53(48,49)25-8-9-29(37)23(18-25)22-51-36(11-12-36)28-19-38-13-10-26(28)27-4-2-3-5-32(27)52-24-6-7-24/h2-5,8-10,13,18-19,24,30-31,33-34,42-46H,6-7,11-12,14-17,20-22H2,1H3,(H2,39,40,47)/t30-,31+,33+,34+/m0/s1
InChIKeyBVEDRZMIWKBSLH-WVBWOMQXSA-N
XLogP1.52
TPSA220.24 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.31
LogP ≤ 51.52
H-Bond Donors ≤ 57
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]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]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]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The IUPAC name of 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (CID 129242499) is 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.
What is the SMILES notation for 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The canonical SMILES for 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is CN(CCOCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)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-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The InChIKey is BVEDRZMIWKBSLH-WVBWOMQXSA-N. The full InChI is InChI=1S/C36H47ClN4O11S/c1-41(15-17-50-16-14-39-35(47)40-30(20-42)33(45)34(46)31(44)21-43)53(48,49)25-8-9-29(37)23(18-25)22-51-36(11-12-36)28-19-38-13-10-26(28)27-4-2-3-5-32(27)52-24-6-7-24/h2-5,8-10,13,18-19,24,30-31,33-34,42-46H,6-7,11-12,14-17,20-22H2,1H3,(H2,39,40,47)/t30-,31+,33+,34+/m0/s1.
What are the key properties of 1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
1-[2-[2-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea has a molecular weight of 779.31 g/mol, XLogP of 1.52, 21 rotatable bonds, 7 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]sulfonyl-methylamino]ethoxy]ethyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is sourced from PubChem (CID 129242499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).