(2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide

C37H47ClFN3O10S — CID 129242436

IUPAC(2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESCC(C)N(CCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
InChIInChI=1S/C37H47ClFN3O10S/c1-22(2)42(16-6-5-14-41-36(48)35(47)34(46)33(45)30(44)20-43)53(49,50)32-17-23(28(38)18-29(32)39)21-51-37(12-13-37)27-19-40-15-11-25(27)26-7-3-4-8-31(26)52-24-9-10-24/h3-4,7-8,11,15,17-19,22,24,30,33-35,43-47H,5-6,9-10,12-14,16,20-21H2,1-2H3,(H,41,48)/t30-,33+,34-,35-/m0/s1
InChIKeyTXLIIZCQXJEILJ-SSRLIOFZSA-N
MW780.31 g/mol
LogP3.02
Rot. Bonds20

About (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide

(2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 129242436) has the molecular formula C37H47ClFN3O10S and a molecular weight of 780.31 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID129242436
Molecular FormulaC37H47ClFN3O10S
Molecular Weight780.31 g/mol
Exact Mass779.27
IUPAC Name(2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESCC(C)N(CCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
InChIInChI=1S/C37H47ClFN3O10S/c1-22(2)42(16-6-5-14-41-36(48)35(47)34(46)33(45)30(44)20-43)53(49,50)32-17-23(28(38)18-29(32)39)21-51-37(12-13-37)27-19-40-15-11-25(27)26-7-3-4-8-31(26)52-24-9-10-24/h3-4,7-8,11,15,17-19,22,24,30,33-35,43-47H,5-6,9-10,12-14,16,20-21H2,1-2H3,(H,41,48)/t30-,33+,34-,35-/m0/s1
InChIKeyTXLIIZCQXJEILJ-SSRLIOFZSA-N
XLogP3.02
TPSA198.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.31
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 129242436) is (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide is CC(C)N(CCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F.
What is the InChIKey of (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is TXLIIZCQXJEILJ-SSRLIOFZSA-N. The full InChI is InChI=1S/C37H47ClFN3O10S/c1-22(2)42(16-6-5-14-41-36(48)35(47)34(46)33(45)30(44)20-43)53(49,50)32-17-23(28(38)18-29(32)39)21-51-37(12-13-37)27-19-40-15-11-25(27)26-7-3-4-8-31(26)52-24-9-10-24/h3-4,7-8,11,15,17-19,22,24,30,33-35,43-47H,5-6,9-10,12-14,16,20-21H2,1-2H3,(H,41,48)/t30-,33+,34-,35-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
(2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 780.31 g/mol, XLogP of 3.02, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 129242436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).