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

C37H47ClN4O12S — CID 129251913

IUPAC2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid
SMILESO=C(NCCCCC(NS(=O)(=O)c1ccc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)c1)C(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C37H47ClN4O12S/c38-28-17-24(55(51,52)42-29(35(48)49)6-3-4-15-40-36(50)41-19-30(44)33(46)34(47)31(45)20-43)11-8-22(28)21-53-37(13-14-37)27-18-39-16-12-25(27)26-5-1-2-7-32(26)54-23-9-10-23/h1-2,5,7-8,11-12,16-18,23,29-31,33-34,42-47H,3-4,6,9-10,13-15,19-21H2,(H,48,49)(H2,40,41,50)/t29?,30-,31+,33+,34+/m0/s1
InChIKeyGXSVUCPXCOOHAP-WRUWCTHPSA-N
MW807.32 g/mol
LogP1.79
Rot. Bonds22

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

2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid (PubChem CID 129251913) has the molecular formula C37H47ClN4O12S and a molecular weight of 807.32 g/mol. Its IUPAC name is 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid
PubChem CID129251913
Molecular FormulaC37H47ClN4O12S
Molecular Weight807.32 g/mol
Exact Mass806.26
IUPAC Name2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid
SMILESO=C(NCCCCC(NS(=O)(=O)c1ccc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)c1)C(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C37H47ClN4O12S/c38-28-17-24(55(51,52)42-29(35(48)49)6-3-4-15-40-36(50)41-19-30(44)33(46)34(47)31(45)20-43)11-8-22(28)21-53-37(13-14-37)27-18-39-16-12-25(27)26-5-1-2-7-32(26)54-23-9-10-23/h1-2,5,7-8,11-12,16-18,23,29-31,33-34,42-47H,3-4,6,9-10,13-15,19-21H2,(H,48,49)(H2,40,41,50)/t29?,30-,31+,33+,34+/m0/s1
InChIKeyGXSVUCPXCOOHAP-WRUWCTHPSA-N
XLogP1.79
TPSA257.10 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.32
LogP ≤ 51.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

CID 129241759
CID 129241759
CID 129241834
CID 129241834
CID 129241847
CID 129241847
CID 129242499
CID 129242499
CID 129242788
CID 129242788
CID 129257780
CID 129257780
CID 129241553
CID 129241553
CID 129241737
CID 129241737
CID 129241974
CID 129241974
CID 129242026
CID 129242026
CID 129242029
CID 129242029
CID 129242068
CID 129242068

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid?
The IUPAC name of 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid (CID 129251913) is 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid?
The canonical SMILES for 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid is O=C(NCCCCC(NS(=O)(=O)c1ccc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)c1)C(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid?
The InChIKey is GXSVUCPXCOOHAP-WRUWCTHPSA-N. The full InChI is InChI=1S/C37H47ClN4O12S/c38-28-17-24(55(51,52)42-29(35(48)49)6-3-4-15-40-36(50)41-19-30(44)33(46)34(47)31(45)20-43)11-8-22(28)21-53-37(13-14-37)27-18-39-16-12-25(27)26-5-1-2-7-32(26)54-23-9-10-23/h1-2,5,7-8,11-12,16-18,23,29-31,33-34,42-47H,3-4,6,9-10,13-15,19-21H2,(H,48,49)(H2,40,41,50)/t29?,30-,31+,33+,34+/m0/s1.
What are the key properties of 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid?
2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid has a molecular weight of 807.32 g/mol, XLogP of 1.79, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonylamino]-6-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 129251913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).