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

C36H47ClN4O10S — CID 129241781

IUPAC1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
SMILESCN(CCCCNC(=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/C36H47ClN4O10S/c1-41(17-5-4-15-39-35(47)40-30(20-42)33(45)34(46)31(44)21-43)52(48,49)25-10-11-29(37)23(18-25)22-50-36(13-14-36)28-19-38-16-12-26(28)27-6-2-3-7-32(27)51-24-8-9-24/h2-3,6-7,10-12,16,18-19,24,30-31,33-34,42-46H,4-5,8-9,13-15,17,20-22H2,1H3,(H2,39,40,47)/t30-,31+,33+,34-/m0/s1
InChIKeyWOJCECAUZLPBKL-CWGTVQHUSA-N
MW763.31 g/mol
LogP2.28
Rot. Bonds20

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

1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (PubChem CID 129241781) has the molecular formula C36H47ClN4O10S and a molecular weight of 763.31 g/mol. Its IUPAC name is 1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.

Molecular Properties

Compound Name1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
PubChem CID129241781
Molecular FormulaC36H47ClN4O10S
Molecular Weight763.31 g/mol
Exact Mass762.27
IUPAC Name1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
SMILESCN(CCCCNC(=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/C36H47ClN4O10S/c1-41(17-5-4-15-39-35(47)40-30(20-42)33(45)34(46)31(44)21-43)52(48,49)25-10-11-29(37)23(18-25)22-50-36(13-14-36)28-19-38-16-12-26(28)27-6-2-3-7-32(27)51-24-8-9-24/h2-3,6-7,10-12,16,18-19,24,30-31,33-34,42-46H,4-5,8-9,13-15,17,20-22H2,1H3,(H2,39,40,47)/t30-,31+,33+,34-/m0/s1
InChIKeyWOJCECAUZLPBKL-CWGTVQHUSA-N
XLogP2.28
TPSA211.01 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.31
LogP ≤ 52.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,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-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The IUPAC name of 1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (CID 129241781) is 1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.
What is the SMILES notation for 1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The canonical SMILES for 1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is CN(CCCCNC(=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-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The InChIKey is WOJCECAUZLPBKL-CWGTVQHUSA-N. The full InChI is InChI=1S/C36H47ClN4O10S/c1-41(17-5-4-15-39-35(47)40-30(20-42)33(45)34(46)31(44)21-43)52(48,49)25-10-11-29(37)23(18-25)22-50-36(13-14-36)28-19-38-16-12-26(28)27-6-2-3-7-32(27)51-24-8-9-24/h2-3,6-7,10-12,16,18-19,24,30-31,33-34,42-46H,4-5,8-9,13-15,17,20-22H2,1H3,(H2,39,40,47)/t30-,31+,33+,34-/m0/s1.
What are the key properties of 1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea has a molecular weight of 763.31 g/mol, XLogP of 2.28, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is sourced from PubChem (CID 129241781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).