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

C37H48ClN3O9S — CID 129241652

IUPAC(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide
SMILESO=C([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)N(CCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)CCOCCO
InChIInChI=1S/C37H48ClN3O9S/c38-30-9-8-26(51-19-3-14-41(15-17-49-18-16-42)36(48)35(47)34(46)33(45)31(44)23-43)20-24(30)21-40-37(11-12-37)29-22-39-13-10-27(29)28-4-1-2-5-32(28)50-25-6-7-25/h1-2,4-5,8-10,13,20,22,25,31,33-35,40,42-47H,3,6-7,11-12,14-19,21,23H2/t31-,33+,34-,35-/m0/s1
InChIKeyKGBFHIPEARZVPX-ZFOKTMFVSA-N
MW746.32 g/mol
LogP2.48
Rot. Bonds22

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

(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide (PubChem CID 129241652) has the molecular formula C37H48ClN3O9S and a molecular weight of 746.32 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide
PubChem CID129241652
Molecular FormulaC37H48ClN3O9S
Molecular Weight746.32 g/mol
Exact Mass745.28
IUPAC Name(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide
SMILESO=C([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)N(CCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)CCOCCO
InChIInChI=1S/C37H48ClN3O9S/c38-30-9-8-26(51-19-3-14-41(15-17-49-18-16-42)36(48)35(47)34(46)33(45)31(44)23-43)20-24(30)21-40-37(11-12-37)29-22-39-13-10-27(29)28-4-1-2-5-32(28)50-25-6-7-25/h1-2,4-5,8-10,13,20,22,25,31,33-35,40,42-47H,3,6-7,11-12,14-19,21,23H2/t31-,33+,34-,35-/m0/s1
InChIKeyKGBFHIPEARZVPX-ZFOKTMFVSA-N
XLogP2.48
TPSA185.07 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.32
LogP ≤ 52.48
H-Bond Donors ≤ 57
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]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)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]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide (CID 129241652) is (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide is O=C([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)N(CCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)CCOCCO.
What is the InChIKey of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide?
The InChIKey is KGBFHIPEARZVPX-ZFOKTMFVSA-N. The full InChI is InChI=1S/C37H48ClN3O9S/c38-30-9-8-26(51-19-3-14-41(15-17-49-18-16-42)36(48)35(47)34(46)33(45)31(44)23-43)20-24(30)21-40-37(11-12-37)29-22-39-13-10-27(29)28-4-1-2-5-32(28)50-25-6-7-25/h1-2,4-5,8-10,13,20,22,25,31,33-35,40,42-47H,3,6-7,11-12,14-19,21,23H2/t31-,33+,34-,35-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide?
(2S,3S,4R,5S)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide has a molecular weight of 746.32 g/mol, XLogP of 2.48, 22 rotatable bonds, 7 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]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide is sourced from PubChem (CID 129241652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).