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

C37H48ClN3O7 — CID 129241538

IUPAC(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
SMILESCC(CCCCN(C)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C37H48ClN3O7/c1-23(7-5-6-18-41(2)36(47)35(46)34(45)33(44)31(43)22-42)24-10-13-30(38)25(19-24)20-40-37(15-16-37)29-21-39-17-14-27(29)28-8-3-4-9-32(28)48-26-11-12-26/h3-4,8-10,13-14,17,19,21,23,26,31,33-35,40,42-46H,5-7,11-12,15-16,18,20,22H2,1-2H3/t23?,31-,33+,34-,35-/m0/s1
InChIKeyKFFDNDVPLWJSND-DJQWSBPOSA-N
MW682.26 g/mol
LogP3.89
Rot. Bonds18

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

(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide (PubChem CID 129241538) has the molecular formula C37H48ClN3O7 and a molecular weight of 682.26 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
PubChem CID129241538
Molecular FormulaC37H48ClN3O7
Molecular Weight682.26 g/mol
Exact Mass681.32
IUPAC Name(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
SMILESCC(CCCCN(C)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C37H48ClN3O7/c1-23(7-5-6-18-41(2)36(47)35(46)34(45)33(44)31(43)22-42)24-10-13-30(38)25(19-24)20-40-37(15-16-37)29-21-39-17-14-27(29)28-8-3-4-9-32(28)48-26-11-12-26/h3-4,8-10,13-14,17,19,21,23,26,31,33-35,40,42-46H,5-7,11-12,15-16,18,20,22H2,1-2H3/t23?,31-,33+,34-,35-/m0/s1
InChIKeyKFFDNDVPLWJSND-DJQWSBPOSA-N
XLogP3.89
TPSA155.61 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.26
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide 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-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
The IUPAC name of (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide (CID 129241538) is (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide.
What is the SMILES notation for (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
The canonical SMILES for (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide is CC(CCCCN(C)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
The InChIKey is KFFDNDVPLWJSND-DJQWSBPOSA-N. The full InChI is InChI=1S/C37H48ClN3O7/c1-23(7-5-6-18-41(2)36(47)35(46)34(45)33(44)31(43)22-42)24-10-13-30(38)25(19-24)20-40-37(15-16-37)29-21-39-17-14-27(29)28-8-3-4-9-32(28)48-26-11-12-26/h3-4,8-10,13-14,17,19,21,23,26,31,33-35,40,42-46H,5-7,11-12,15-16,18,20,22H2,1-2H3/t23?,31-,33+,34-,35-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide?
(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide has a molecular weight of 682.26 g/mol, XLogP of 3.89, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide is sourced from PubChem (CID 129241538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).