ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate

C39H50ClN3O10S — CID 129241530

IUPACethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate
SMILESCCOC(=O)NCCCN(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/C39H50ClN3O10S/c1-2-51-38(50)42-16-5-18-43(37(49)36(48)35(47)34(46)32(45)23-44)19-6-20-54-27-11-12-31(40)25(21-27)24-52-39(14-15-39)30-22-41-17-13-28(30)29-7-3-4-8-33(29)53-26-9-10-26/h3-4,7-8,11-13,17,21-22,26,32,34-36,44-48H,2,5-6,9-10,14-16,18-20,23-24H2,1H3,(H,42,50)/t32-,34+,35-,36-/m0/s1
InChIKeyQUCXKKYKRBCUNS-RKKBZCJMSA-N
MW788.36 g/mol
LogP4.03
Rot. Bonds22

About ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate

ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate (PubChem CID 129241530) has the molecular formula C39H50ClN3O10S and a molecular weight of 788.36 g/mol. Its IUPAC name is ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate
PubChem CID129241530
Molecular FormulaC39H50ClN3O10S
Molecular Weight788.36 g/mol
Exact Mass787.29
IUPAC Nameethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate
SMILESCCOC(=O)NCCCN(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/C39H50ClN3O10S/c1-2-51-38(50)42-16-5-18-43(37(49)36(48)35(47)34(46)32(45)23-44)19-6-20-54-27-11-12-31(40)25(21-27)24-52-39(14-15-39)30-22-41-17-13-28(30)29-7-3-4-8-33(29)53-26-9-10-26/h3-4,7-8,11-13,17,21-22,26,32,34-36,44-48H,2,5-6,9-10,14-16,18-20,23-24H2,1H3,(H,42,50)/t32-,34+,35-,36-/m0/s1
InChIKeyQUCXKKYKRBCUNS-RKKBZCJMSA-N
XLogP4.03
TPSA191.14 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.36
LogP ≤ 54.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate?
The IUPAC name of ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate (CID 129241530) is ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate.
What is the SMILES notation for ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate?
The canonical SMILES for ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate is CCOC(=O)NCCCN(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 ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate?
The InChIKey is QUCXKKYKRBCUNS-RKKBZCJMSA-N. The full InChI is InChI=1S/C39H50ClN3O10S/c1-2-51-38(50)42-16-5-18-43(37(49)36(48)35(47)34(46)32(45)23-44)19-6-20-54-27-11-12-31(40)25(21-27)24-52-39(14-15-39)30-22-41-17-13-28(30)29-7-3-4-8-33(29)53-26-9-10-26/h3-4,7-8,11-13,17,21-22,26,32,34-36,44-48H,2,5-6,9-10,14-16,18-20,23-24H2,1H3,(H,42,50)/t32-,34+,35-,36-/m0/s1.
What are the key properties of ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate?
ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate has a molecular weight of 788.36 g/mol, XLogP of 4.03, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[3-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpropyl-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]carbamate is sourced from PubChem (CID 129241530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).