(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide

C36H46ClN3O10S2 — CID 129242167

IUPAC(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide
SMILESCS(=O)(=O)NCCN(CCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C36H46ClN3O10S2/c1-52(47,48)39-15-17-40(35(46)34(45)33(44)32(43)30(42)21-41)16-4-18-51-25-9-10-29(37)23(19-25)22-49-36(12-13-36)28-20-38-14-11-26(28)27-5-2-3-6-31(27)50-24-7-8-24/h2-3,5-6,9-11,14,19-20,24,30,32-34,39,41-45H,4,7-8,12-13,15-18,21-22H2,1H3/t30-,32+,33-,34-/m0/s1
InChIKeyNCRKAICQBVSXTC-SSGXOEHOSA-N
MW780.36 g/mol
LogP2.44
Rot. Bonds21

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

(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide (PubChem CID 129242167) has the molecular formula C36H46ClN3O10S2 and a molecular weight of 780.36 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide
PubChem CID129242167
Molecular FormulaC36H46ClN3O10S2
Molecular Weight780.36 g/mol
Exact Mass779.23
IUPAC Name(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide
SMILESCS(=O)(=O)NCCN(CCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C36H46ClN3O10S2/c1-52(47,48)39-15-17-40(35(46)34(45)33(44)32(43)30(42)21-41)16-4-18-51-25-9-10-29(37)23(19-25)22-49-36(12-13-36)28-20-38-14-11-26(28)27-5-2-3-6-31(27)50-24-7-8-24/h2-3,5-6,9-11,14,19-20,24,30,32-34,39,41-45H,4,7-8,12-13,15-18,21-22H2,1H3/t30-,32+,33-,34-/m0/s1
InChIKeyNCRKAICQBVSXTC-SSGXOEHOSA-N
XLogP2.44
TPSA198.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.36
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide (CID 129242167) is (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide is CS(=O)(=O)NCCN(CCCSc1ccc(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-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide?
The InChIKey is NCRKAICQBVSXTC-SSGXOEHOSA-N. The full InChI is InChI=1S/C36H46ClN3O10S2/c1-52(47,48)39-15-17-40(35(46)34(45)33(44)32(43)30(42)21-41)16-4-18-51-25-9-10-29(37)23(19-25)22-49-36(12-13-36)28-20-38-14-11-26(28)27-5-2-3-6-31(27)50-24-7-8-24/h2-3,5-6,9-11,14,19-20,24,30,32-34,39,41-45H,4,7-8,12-13,15-18,21-22H2,1H3/t30-,32+,33-,34-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide?
(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide has a molecular weight of 780.36 g/mol, XLogP of 2.44, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(methanesulfonamido)ethyl]hexanamide is sourced from PubChem (CID 129242167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).