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

C39H52ClN3O8 — CID 129241534

IUPAC(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide
SMILESCOCCCN(CCCC(C)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C39H52ClN3O8/c1-25(7-5-18-43(19-6-20-50-2)38(49)37(48)36(47)35(46)33(45)24-44)26-10-13-32(40)27(21-26)22-42-39(15-16-39)31-23-41-17-14-29(31)30-8-3-4-9-34(30)51-28-11-12-28/h3-4,8-10,13-14,17,21,23,25,28,33,35-37,42,44-48H,5-7,11-12,15-16,18-20,22,24H2,1-2H3/t25?,33-,35+,36-,37-/m0/s1
InChIKeyNDNXUCIXWOEYJN-WSMUDYHGSA-N
MW726.31 g/mol
LogP3.91
Rot. Bonds21

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

(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide (PubChem CID 129241534) has the molecular formula C39H52ClN3O8 and a molecular weight of 726.31 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]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide
PubChem CID129241534
Molecular FormulaC39H52ClN3O8
Molecular Weight726.31 g/mol
Exact Mass725.34
IUPAC Name(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide
SMILESCOCCCN(CCCC(C)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C39H52ClN3O8/c1-25(7-5-18-43(19-6-20-50-2)38(49)37(48)36(47)35(46)33(45)24-44)26-10-13-32(40)27(21-26)22-42-39(15-16-39)31-23-41-17-14-29(31)30-8-3-4-9-34(30)51-28-11-12-28/h3-4,8-10,13-14,17,21,23,25,28,33,35-37,42,44-48H,5-7,11-12,15-16,18-20,22,24H2,1-2H3/t25?,33-,35+,36-,37-/m0/s1
InChIKeyNDNXUCIXWOEYJN-WSMUDYHGSA-N
XLogP3.91
TPSA164.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.31
LogP ≤ 53.91
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]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide 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-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide (CID 129241534) is (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide.
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]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide is COCCCN(CCCC(C)c1ccc(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]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide?
The InChIKey is NDNXUCIXWOEYJN-WSMUDYHGSA-N. The full InChI is InChI=1S/C39H52ClN3O8/c1-25(7-5-18-43(19-6-20-50-2)38(49)37(48)36(47)35(46)33(45)24-44)26-10-13-32(40)27(21-26)22-42-39(15-16-39)31-23-41-17-14-29(31)30-8-3-4-9-34(30)51-28-11-12-28/h3-4,8-10,13-14,17,21,23,25,28,33,35-37,42,44-48H,5-7,11-12,15-16,18-20,22,24H2,1-2H3/t25?,33-,35+,36-,37-/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]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide?
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide has a molecular weight of 726.31 g/mol, XLogP of 3.91, 21 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]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide is sourced from PubChem (CID 129241534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).