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

C39H53ClN4O11S — CID 129241576

IUPAC1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
SMILESCOCCN(CCCCCNC(=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/C39H53ClN4O11S/c1-53-20-19-44(18-6-2-5-16-42-38(50)43-33(23-45)36(48)37(49)34(47)24-46)56(51,52)28-11-12-32(40)26(21-28)25-54-39(14-15-39)31-22-41-17-13-29(31)30-7-3-4-8-35(30)55-27-9-10-27/h3-4,7-8,11-13,17,21-22,27,33-34,36-37,45-49H,2,5-6,9-10,14-16,18-20,23-25H2,1H3,(H2,42,43,50)/t33-,34+,36+,37+/m0/s1
InChIKeyGFXCXZXUROGFTE-XMRJUJEQSA-N
MW821.39 g/mol
LogP2.69
Rot. Bonds24

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

1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (PubChem CID 129241576) has the molecular formula C39H53ClN4O11S and a molecular weight of 821.39 g/mol. Its IUPAC name is 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.

Molecular Properties

Compound Name1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
PubChem CID129241576
Molecular FormulaC39H53ClN4O11S
Molecular Weight821.39 g/mol
Exact Mass820.31
IUPAC Name1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
SMILESCOCCN(CCCCCNC(=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/C39H53ClN4O11S/c1-53-20-19-44(18-6-2-5-16-42-38(50)43-33(23-45)36(48)37(49)34(47)24-46)56(51,52)28-11-12-32(40)26(21-28)25-54-39(14-15-39)31-22-41-17-13-29(31)30-7-3-4-8-35(30)55-27-9-10-27/h3-4,7-8,11-13,17,21-22,27,33-34,36-37,45-49H,2,5-6,9-10,14-16,18-20,23-25H2,1H3,(H2,42,43,50)/t33-,34+,36+,37+/m0/s1
InChIKeyGFXCXZXUROGFTE-XMRJUJEQSA-N
XLogP2.69
TPSA220.24 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.39
LogP ≤ 52.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea with MolForge

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Related Compounds

1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
CID 175607873
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
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
1-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-ethylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241560
1-[(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129241913
(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 129242359
1-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129242274
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129241974
1-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylpentyl]-3-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 161271838
1,3-bis[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]urea
CID 129257815
1-[4-[[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129241970
1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-methylphenyl]sulfonyl-methylamino]butyl]-3-(2,3,4,5,6-pentahydroxyhexyl)urea
CID 175607740

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The IUPAC name of 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (CID 129241576) is 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.
What is the SMILES notation for 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The canonical SMILES for 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is COCCN(CCCCCNC(=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-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
The InChIKey is GFXCXZXUROGFTE-XMRJUJEQSA-N. The full InChI is InChI=1S/C39H53ClN4O11S/c1-53-20-19-44(18-6-2-5-16-42-38(50)43-33(23-45)36(48)37(49)34(47)24-46)56(51,52)28-11-12-32(40)26(21-28)25-54-39(14-15-39)31-22-41-17-13-29(31)30-7-3-4-8-35(30)55-27-9-10-27/h3-4,7-8,11-13,17,21-22,27,33-34,36-37,45-49H,2,5-6,9-10,14-16,18-20,23-25H2,1H3,(H2,42,43,50)/t33-,34+,36+,37+/m0/s1.
What are the key properties of 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?
1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea has a molecular weight of 821.39 g/mol, XLogP of 2.69, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-(2-methoxyethyl)amino]pentyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is sourced from PubChem (CID 129241576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).