(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide

C37H46Cl2N2O8 — CID 129241545

IUPAC(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide
SMILESCCCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C37H46Cl2N2O8/c1-2-16-41(36(47)35(46)34(45)33(44)31(43)21-42)17-6-5-7-23-18-30(39)24(19-29(23)38)22-48-37(13-14-37)28-20-40-15-12-26(28)27-8-3-4-9-32(27)49-25-10-11-25/h3-4,8-9,12,15,18-20,25,31,33-35,42-46H,2,5-7,10-11,13-14,16-17,21-22H2,1H3/t31-,33+,34-,35-/m0/s1
InChIKeyODSRYIQWYFRTLD-ZFOKTMFVSA-N
MW717.69 g/mol
LogP4.80
Rot. Bonds19

About (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide

(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide (PubChem CID 129241545) has the molecular formula C37H46Cl2N2O8 and a molecular weight of 717.69 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide
PubChem CID129241545
Molecular FormulaC37H46Cl2N2O8
Molecular Weight717.69 g/mol
Exact Mass716.26
IUPAC Name(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide
SMILESCCCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C37H46Cl2N2O8/c1-2-16-41(36(47)35(46)34(45)33(44)31(43)21-42)17-6-5-7-23-18-30(39)24(19-29(23)38)22-48-37(13-14-37)28-20-40-15-12-26(28)27-8-3-4-9-32(27)49-25-10-11-25/h3-4,8-9,12,15,18-20,25,31,33-35,42-46H,2,5-7,10-11,13-14,16-17,21-22H2,1H3/t31-,33+,34-,35-/m0/s1
InChIKeyODSRYIQWYFRTLD-ZFOKTMFVSA-N
XLogP4.80
TPSA152.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.69
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide (CID 129241545) is (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide is CCCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)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-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide?
The InChIKey is ODSRYIQWYFRTLD-ZFOKTMFVSA-N. The full InChI is InChI=1S/C37H46Cl2N2O8/c1-2-16-41(36(47)35(46)34(45)33(44)31(43)21-42)17-6-5-7-23-18-30(39)24(19-29(23)38)22-48-37(13-14-37)28-20-40-15-12-26(28)27-8-3-4-9-32(27)49-25-10-11-25/h3-4,8-9,12,15,18-20,25,31,33-35,42-46H,2,5-7,10-11,13-14,16-17,21-22H2,1H3/t31-,33+,34-,35-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide?
(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide has a molecular weight of 717.69 g/mol, XLogP of 4.80, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide is sourced from PubChem (CID 129241545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).