(2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide

C39H52ClN5O11S — CID 129241532

IUPAC(2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide
SMILESCCNC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C39H52ClN5O11S/c1-2-42-37(51)31(45-38(52)43-21-32(47)35(49)36(50)33(48)22-46)8-5-6-17-44-57(53,54)26-12-13-30(40)24(19-26)23-55-39(15-16-39)29-20-41-18-14-27(29)28-7-3-4-9-34(28)56-25-10-11-25/h3-4,7,9,12-14,18-20,25,31-33,35-36,44,46-50H,2,5-6,8,10-11,15-17,21-23H2,1H3,(H,42,51)(H2,43,45,52)/t31-,32+,33-,35-,36-/m1/s1
InChIKeyGGIGQDUSTJSZMN-XEWMHLJESA-N
MW834.39 g/mol
LogP1.84
Rot. Bonds23

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

(2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide (PubChem CID 129241532) has the molecular formula C39H52ClN5O11S and a molecular weight of 834.39 g/mol. Its IUPAC name is (2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide.

Molecular Properties

Compound Name(2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide
PubChem CID129241532
Molecular FormulaC39H52ClN5O11S
Molecular Weight834.39 g/mol
Exact Mass833.31
IUPAC Name(2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide
SMILESCCNC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C39H52ClN5O11S/c1-2-42-37(51)31(45-38(52)43-21-32(47)35(49)36(50)33(48)22-46)8-5-6-17-44-57(53,54)26-12-13-30(40)24(19-26)23-55-39(15-16-39)29-20-41-18-14-27(29)28-7-3-4-9-34(28)56-25-10-11-25/h3-4,7,9,12-14,18-20,25,31-33,35-36,44,46-50H,2,5-6,8,10-11,15-17,21-23H2,1H3,(H,42,51)(H2,43,45,52)/t31-,32+,33-,35-,36-/m1/s1
InChIKeyGGIGQDUSTJSZMN-XEWMHLJESA-N
XLogP1.84
TPSA248.90 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.39
LogP ≤ 51.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide?
The IUPAC name of (2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide (CID 129241532) is (2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide.
What is the SMILES notation for (2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide?
The canonical SMILES for (2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide is CCNC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide?
The InChIKey is GGIGQDUSTJSZMN-XEWMHLJESA-N. The full InChI is InChI=1S/C39H52ClN5O11S/c1-2-42-37(51)31(45-38(52)43-21-32(47)35(49)36(50)33(48)22-46)8-5-6-17-44-57(53,54)26-12-13-30(40)24(19-26)23-55-39(15-16-39)29-20-41-18-14-27(29)28-7-3-4-9-34(28)56-25-10-11-25/h3-4,7,9,12-14,18-20,25,31-33,35-36,44,46-50H,2,5-6,8,10-11,15-17,21-23H2,1H3,(H,42,51)(H2,43,45,52)/t31-,32+,33-,35-,36-/m1/s1.
What are the key properties of (2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide?
(2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide has a molecular weight of 834.39 g/mol, XLogP of 1.84, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-N-ethyl-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanamide is sourced from PubChem (CID 129241532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).