(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide

C35H54N4O6S — CID 10416925

IUPAC(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide
SMILESCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C35H54N4O6S/c1-24(2)17-31(40)33(42)29(19-26-13-9-6-10-14-26)37-35(44)30(21-28-22-46-23-36-28)38-34(43)27(18-25-11-7-5-8-12-25)20-32(41)39(3)15-16-45-4/h5,7-8,11-12,22-24,26-27,29-31,33,40,42H,6,9-10,13-21H2,1-4H3,(H,37,44)(H,38,43)/t27-,29+,30+,31+,33-/m1/s1
InChIKeyGBOVHHNOKBBNPT-QCZWDIFZSA-N
MW658.91 g/mol
LogP3.75
Rot. Bonds19

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide (PubChem CID 10416925) has the molecular formula C35H54N4O6S and a molecular weight of 658.91 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide
PubChem CID10416925
Molecular FormulaC35H54N4O6S
Molecular Weight658.91 g/mol
Exact Mass658.38
IUPAC Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide
SMILESCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C35H54N4O6S/c1-24(2)17-31(40)33(42)29(19-26-13-9-6-10-14-26)37-35(44)30(21-28-22-46-23-36-28)38-34(43)27(18-25-11-7-5-8-12-25)20-32(41)39(3)15-16-45-4/h5,7-8,11-12,22-24,26-27,29-31,33,40,42H,6,9-10,13-21H2,1-4H3,(H,37,44)(H,38,43)/t27-,29+,30+,31+,33-/m1/s1
InChIKeyGBOVHHNOKBBNPT-QCZWDIFZSA-N
XLogP3.75
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.91
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide?
The IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide (CID 10416925) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide?
The canonical SMILES for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide is COCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide?
The InChIKey is GBOVHHNOKBBNPT-QCZWDIFZSA-N. The full InChI is InChI=1S/C35H54N4O6S/c1-24(2)17-31(40)33(42)29(19-26-13-9-6-10-14-26)37-35(44)30(21-28-22-46-23-36-28)38-34(43)27(18-25-11-7-5-8-12-25)20-32(41)39(3)15-16-45-4/h5,7-8,11-12,22-24,26-27,29-31,33,40,42H,6,9-10,13-21H2,1-4H3,(H,37,44)(H,38,43)/t27-,29+,30+,31+,33-/m1/s1.
What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide?
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide has a molecular weight of 658.91 g/mol, XLogP of 3.75, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylbutanediamide is sourced from PubChem (CID 10416925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).