(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide

C35H44ClN3O7S — CID 129241771

IUPAC(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
SMILESCN(CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C35H44ClN3O7S/c1-39(34(45)33(44)32(43)31(42)29(41)21-40)16-4-5-17-47-24-10-11-28(36)22(18-24)19-38-35(13-14-35)27-20-37-15-12-25(27)26-6-2-3-7-30(26)46-23-8-9-23/h2-3,6-7,10-12,15,18,20,23,29,31-33,38,40-44H,4-5,8-9,13-14,16-17,19,21H2,1H3/t29-,31+,32-,33-/m0/s1
InChIKeyLFTSPQPCOYZHLZ-YTQWTBANSA-N
MW686.27 g/mol
LogP3.49
Rot. Bonds18

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

(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide (PubChem CID 129241771) has the molecular formula C35H44ClN3O7S and a molecular weight of 686.27 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
PubChem CID129241771
Molecular FormulaC35H44ClN3O7S
Molecular Weight686.27 g/mol
Exact Mass685.26
IUPAC Name(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
SMILESCN(CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C35H44ClN3O7S/c1-39(34(45)33(44)32(43)31(42)29(41)21-40)16-4-5-17-47-24-10-11-28(36)22(18-24)19-38-35(13-14-35)27-20-37-15-12-25(27)26-6-2-3-7-30(26)46-23-8-9-23/h2-3,6-7,10-12,15,18,20,23,29,31-33,38,40-44H,4-5,8-9,13-14,16-17,19,21H2,1H3/t29-,31+,32-,33-/m0/s1
InChIKeyLFTSPQPCOYZHLZ-YTQWTBANSA-N
XLogP3.49
TPSA155.61 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.27
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide (CID 129241771) is (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide is CN(CCCCSc1ccc(Cl)c(CNC2(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-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
The InChIKey is LFTSPQPCOYZHLZ-YTQWTBANSA-N. The full InChI is InChI=1S/C35H44ClN3O7S/c1-39(34(45)33(44)32(43)31(42)29(41)21-40)16-4-5-17-47-24-10-11-28(36)22(18-24)19-38-35(13-14-35)27-20-37-15-12-25(27)26-6-2-3-7-30(26)46-23-8-9-23/h2-3,6-7,10-12,15,18,20,23,29,31-33,38,40-44H,4-5,8-9,13-14,16-17,19,21H2,1H3/t29-,31+,32-,33-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide has a molecular weight of 686.27 g/mol, XLogP of 3.49, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide is sourced from PubChem (CID 129241771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).