(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide

C37H48N2O8 — CID 147447493

IUPAC(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESCc1ccc(C(CO)CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1CCC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C37H48N2O8/c1-23-8-9-25(26(21-40)5-4-17-39-36(46)35(45)34(44)33(43)31(42)22-41)19-24(23)12-14-37(15-16-37)30-20-38-18-13-28(30)29-6-2-3-7-32(29)47-27-10-11-27/h2-3,6-9,13,18-20,26-27,31,33-35,40-45H,4-5,10-12,14-17,21-22H2,1H3,(H,39,46)/t26?,31-,33+,34-,35-/m0/s1
InChIKeyDXKCKKQWPFMNIJ-WCWHVMMVSA-N
MW648.80 g/mol
LogP2.67
Rot. Bonds18

About (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide

(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 147447493) has the molecular formula C37H48N2O8 and a molecular weight of 648.80 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID147447493
Molecular FormulaC37H48N2O8
Molecular Weight648.80 g/mol
Exact Mass648.34
IUPAC Name(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESCc1ccc(C(CO)CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1CCC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C37H48N2O8/c1-23-8-9-25(26(21-40)5-4-17-39-36(46)35(45)34(44)33(43)31(42)22-41)19-24(23)12-14-37(15-16-37)30-20-38-18-13-28(30)29-6-2-3-7-32(29)47-27-10-11-27/h2-3,6-9,13,18-20,26-27,31,33-35,40-45H,4-5,10-12,14-17,21-22H2,1H3,(H,39,46)/t26?,31-,33+,34-,35-/m0/s1
InChIKeyDXKCKKQWPFMNIJ-WCWHVMMVSA-N
XLogP2.67
TPSA172.60 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 52.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-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-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 147447493) is (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide is Cc1ccc(C(CO)CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1CCC1(c2cnccc2-c2ccccc2OC2CC2)CC1.
What is the InChIKey of (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is DXKCKKQWPFMNIJ-WCWHVMMVSA-N. The full InChI is InChI=1S/C37H48N2O8/c1-23-8-9-25(26(21-40)5-4-17-39-36(46)35(45)34(44)33(43)31(42)22-41)19-24(23)12-14-37(15-16-37)30-20-38-18-13-28(30)29-6-2-3-7-32(29)47-27-10-11-27/h2-3,6-9,13,18-20,26-27,31,33-35,40-45H,4-5,10-12,14-17,21-22H2,1H3,(H,39,46)/t26?,31-,33+,34-,35-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide?
(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 648.80 g/mol, XLogP of 2.67, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 147447493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).