(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide

C35H58N4O5 — CID 70075169

IUPAC(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)CC1CCCCC1)Cc1cccnc1
InChIInChI=1S/C35H58N4O5/c1-25(2)18-31(40)34(43)30(20-26-12-7-5-8-13-26)37-35(44)29(19-28-16-11-17-36-22-28)21-32(41)39(24-33(42)38(3)4)23-27-14-9-6-10-15-27/h11,16-17,22,25-27,29-31,34,40,43H,5-10,12-15,18-21,23-24H2,1-4H3,(H,37,44)/t29-,30+,31+,34-/m1/s1
InChIKeyLEHZEWAYIMIBJU-MNHGUUTPSA-N
MW614.87 g/mol
LogP4.35
Rot. Bonds16

About (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide (PubChem CID 70075169) has the molecular formula C35H58N4O5 and a molecular weight of 614.87 g/mol. Its IUPAC name is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide
PubChem CID70075169
Molecular FormulaC35H58N4O5
Molecular Weight614.87 g/mol
Exact Mass614.44
IUPAC Name(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)CC1CCCCC1)Cc1cccnc1
InChIInChI=1S/C35H58N4O5/c1-25(2)18-31(40)34(43)30(20-26-12-7-5-8-13-26)37-35(44)29(19-28-16-11-17-36-22-28)21-32(41)39(24-33(42)38(3)4)23-27-14-9-6-10-15-27/h11,16-17,22,25-27,29-31,34,40,43H,5-10,12-15,18-21,23-24H2,1-4H3,(H,37,44)/t29-,30+,31+,34-/m1/s1
InChIKeyLEHZEWAYIMIBJU-MNHGUUTPSA-N
XLogP4.35
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.87
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide 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 (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide?
The IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide (CID 70075169) is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)CC1CCCCC1)Cc1cccnc1.
What is the InChIKey of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide?
The InChIKey is LEHZEWAYIMIBJU-MNHGUUTPSA-N. The full InChI is InChI=1S/C35H58N4O5/c1-25(2)18-31(40)34(43)30(20-26-12-7-5-8-13-26)37-35(44)29(19-28-16-11-17-36-22-28)21-32(41)39(24-33(42)38(3)4)23-27-14-9-6-10-15-27/h11,16-17,22,25-27,29-31,34,40,43H,5-10,12-15,18-21,23-24H2,1-4H3,(H,37,44)/t29-,30+,31+,34-/m1/s1.
What are the key properties of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide?
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide has a molecular weight of 614.87 g/mol, XLogP of 4.35, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide is sourced from PubChem (CID 70075169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).