(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide

C37H48ClN3O12S2 — CID 129241684

IUPAC(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
SMILESCS(=O)(=O)CCN(CCCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C37H48ClN3O12S2/c1-54(48,49)19-18-41(36(47)35(46)34(45)33(44)31(43)22-42)17-5-4-15-40-55(50,51)26-10-11-30(38)24(20-26)23-52-37(13-14-37)29-21-39-16-12-27(29)28-6-2-3-7-32(28)53-25-8-9-25/h2-3,6-7,10-12,16,20-21,25,31,33-35,40,42-46H,4-5,8-9,13-15,17-19,22-23H2,1H3/t31-,33+,34-,35-/m0/s1
InChIKeyMWMIFYJHQMMFPF-ZFOKTMFVSA-N
MW826.39 g/mol
LogP1.52
Rot. Bonds22

About (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide

(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide (PubChem CID 129241684) has the molecular formula C37H48ClN3O12S2 and a molecular weight of 826.39 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
PubChem CID129241684
Molecular FormulaC37H48ClN3O12S2
Molecular Weight826.39 g/mol
Exact Mass825.24
IUPAC Name(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
SMILESCS(=O)(=O)CCN(CCCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C37H48ClN3O12S2/c1-54(48,49)19-18-41(36(47)35(46)34(45)33(44)31(43)22-42)17-5-4-15-40-55(50,51)26-10-11-30(38)24(20-26)23-52-37(13-14-37)29-21-39-16-12-27(29)28-6-2-3-7-32(28)53-25-8-9-25/h2-3,6-7,10-12,16,20-21,25,31,33-35,40,42-46H,4-5,8-9,13-15,17-19,22-23H2,1H3/t31-,33+,34-,35-/m0/s1
InChIKeyMWMIFYJHQMMFPF-ZFOKTMFVSA-N
XLogP1.52
TPSA233.12 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.39
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide with MolForge

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Related Compounds

5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
CID 139424211
6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 139424173
(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-[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
N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide
CID 140792910
(2S)-5-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-2-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)pentanoic acid
CID 129241529
N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 140793063
(2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
CID 158891543
(2S,3S,4R,5S)-N-(2-amino-2-oxoethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 129242258
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide (CID 129241684) is (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide is CS(=O)(=O)CCN(CCCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
The InChIKey is MWMIFYJHQMMFPF-ZFOKTMFVSA-N. The full InChI is InChI=1S/C37H48ClN3O12S2/c1-54(48,49)19-18-41(36(47)35(46)34(45)33(44)31(43)22-42)17-5-4-15-40-55(50,51)26-10-11-30(38)24(20-26)23-52-37(13-14-37)29-21-39-16-12-27(29)28-6-2-3-7-32(28)53-25-8-9-25/h2-3,6-7,10-12,16,20-21,25,31,33-35,40,42-46H,4-5,8-9,13-15,17-19,22-23H2,1H3/t31-,33+,34-,35-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide?
(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide has a molecular weight of 826.39 g/mol, XLogP of 1.52, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide is sourced from PubChem (CID 129241684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).