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

C38H46Cl2N2O8 — CID 129241888

IUPAC(2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)CC1CC1
InChIInChI=1S/C38H46Cl2N2O8/c39-30-18-25(22-49-38(13-14-38)29-19-41-15-12-27(29)28-6-1-2-7-33(28)50-26-10-11-26)31(40)17-24(30)5-3-4-16-42(20-23-8-9-23)37(48)36(47)35(46)34(45)32(44)21-43/h1-2,6-7,12,15,17-19,23,26,32,34-36,43-47H,3-5,8-11,13-14,16,20-22H2/t32-,34+,35-,36-/m0/s1
InChIKeyLQWSTBOXHOLGAY-RKKBZCJMSA-N
MW729.70 g/mol
LogP4.80
Rot. Bonds19

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

(2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 129241888) has the molecular formula C38H46Cl2N2O8 and a molecular weight of 729.70 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID129241888
Molecular FormulaC38H46Cl2N2O8
Molecular Weight729.70 g/mol
Exact Mass728.26
IUPAC Name(2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)CC1CC1
InChIInChI=1S/C38H46Cl2N2O8/c39-30-18-25(22-49-38(13-14-38)29-19-41-15-12-27(29)28-6-1-2-7-33(28)50-26-10-11-26)31(40)17-24(30)5-3-4-16-42(20-23-8-9-23)37(48)36(47)35(46)34(45)32(44)21-43/h1-2,6-7,12,15,17-19,23,26,32,34-36,43-47H,3-5,8-11,13-14,16,20-22H2/t32-,34+,35-,36-/m0/s1
InChIKeyLQWSTBOXHOLGAY-RKKBZCJMSA-N
XLogP4.80
TPSA152.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.70
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-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 129241888) is (2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide is O=C([C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)CC1CC1.
What is the InChIKey of (2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is LQWSTBOXHOLGAY-RKKBZCJMSA-N. The full InChI is InChI=1S/C38H46Cl2N2O8/c39-30-18-25(22-49-38(13-14-38)29-19-41-15-12-27(29)28-6-1-2-7-33(28)50-26-10-11-26)31(40)17-24(30)5-3-4-16-42(20-23-8-9-23)37(48)36(47)35(46)34(45)32(44)21-43/h1-2,6-7,12,15,17-19,23,26,32,34-36,43-47H,3-5,8-11,13-14,16,20-22H2/t32-,34+,35-,36-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide?
(2S,3S,4R,5S)-N-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 729.70 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-(cyclopropylmethyl)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 129241888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).