1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea

C37H48ClN3O9 — CID 129241716

IUPAC1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
SMILESC[C@@H](CCCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(COC2(c3c[n+]([O-])ccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C37H48ClN3O9/c1-23(6-4-5-16-39-36(47)40-31(20-42)34(45)35(46)32(44)21-43)24-9-12-30(38)25(18-24)22-49-37(14-15-37)29-19-41(48)17-13-27(29)28-7-2-3-8-33(28)50-26-10-11-26/h2-3,7-9,12-13,17-19,23,26,31-32,34-35,42-46H,4-6,10-11,14-16,20-22H2,1H3,(H2,39,40,47)/t23-,31-,32+,34+,35+/m0/s1
InChIKeyOQQPILCFDSNMGZ-VYHMQAQBSA-N
MW714.26 g/mol
LogP3.40
Rot. Bonds19

About 1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea

1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (PubChem CID 129241716) has the molecular formula C37H48ClN3O9 and a molecular weight of 714.26 g/mol. Its IUPAC name is 1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.

Molecular Properties

Compound Name1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
PubChem CID129241716
Molecular FormulaC37H48ClN3O9
Molecular Weight714.26 g/mol
Exact Mass713.31
IUPAC Name1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
SMILESC[C@@H](CCCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(COC2(c3c[n+]([O-])ccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C37H48ClN3O9/c1-23(6-4-5-16-39-36(47)40-31(20-42)34(45)35(46)32(44)21-43)24-9-12-30(38)25(18-24)22-49-37(14-15-37)29-19-41(48)17-13-27(29)28-7-2-3-8-33(28)50-26-10-11-26/h2-3,7-9,12-13,17-19,23,26,31-32,34-35,42-46H,4-6,10-11,14-16,20-22H2,1H3,(H2,39,40,47)/t23-,31-,32+,34+,35+/m0/s1
InChIKeyOQQPILCFDSNMGZ-VYHMQAQBSA-N
XLogP3.40
TPSA187.68 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.26
LogP ≤ 53.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The IUPAC name of 1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (CID 129241716) is 1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.
What is the SMILES notation for 1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The canonical SMILES for 1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is C[C@@H](CCCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(COC2(c3c[n+]([O-])ccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The InChIKey is OQQPILCFDSNMGZ-VYHMQAQBSA-N. The full InChI is InChI=1S/C37H48ClN3O9/c1-23(6-4-5-16-39-36(47)40-31(20-42)34(45)35(46)32(44)21-43)24-9-12-30(38)25(18-24)22-49-37(14-15-37)29-19-41(48)17-13-27(29)28-7-2-3-8-33(28)50-26-10-11-26/h2-3,7-9,12-13,17-19,23,26,31-32,34-35,42-46H,4-6,10-11,14-16,20-22H2,1H3,(H2,39,40,47)/t23-,31-,32+,34+,35+/m0/s1.
What are the key properties of 1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea has a molecular weight of 714.26 g/mol, XLogP of 3.40, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-1-oxidopyridin-1-ium-3-yl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is sourced from PubChem (CID 129241716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).