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

C34H52N4O6S — CID 70046063

IUPAC(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-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)C[C@H](O)c1ccccc1)Cc1cscn1
InChIInChI=1S/C34H52N4O6S/c1-23(2)15-29(39)33(43)28(16-24-11-7-5-8-12-24)36-34(44)26(17-27-21-45-22-35-27)18-31(41)38(20-32(42)37(3)4)19-30(40)25-13-9-6-10-14-25/h6,9-10,13-14,21-24,26,28-30,33,39-40,43H,5,7-8,11-12,15-20H2,1-4H3,(H,36,44)/t26-,28+,29+,30+,33-/m1/s1
InChIKeyQKWPWRBTQKHMGJ-CKXHFZEJSA-N
MW644.88 g/mol
LogP3.57
Rot. Bonds17

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

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide (PubChem CID 70046063) has the molecular formula C34H52N4O6S and a molecular weight of 644.88 g/mol. Its IUPAC name is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
PubChem CID70046063
Molecular FormulaC34H52N4O6S
Molecular Weight644.88 g/mol
Exact Mass644.36
IUPAC Name(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-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)C[C@H](O)c1ccccc1)Cc1cscn1
InChIInChI=1S/C34H52N4O6S/c1-23(2)15-29(39)33(43)28(16-24-11-7-5-8-12-24)36-34(44)26(17-27-21-45-22-35-27)18-31(41)38(20-32(42)37(3)4)19-30(40)25-13-9-6-10-14-25/h6,9-10,13-14,21-24,26,28-30,33,39-40,43H,5,7-8,11-12,15-20H2,1-4H3,(H,36,44)/t26-,28+,29+,30+,33-/m1/s1
InChIKeyQKWPWRBTQKHMGJ-CKXHFZEJSA-N
XLogP3.57
TPSA143.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.88
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide with MolForge

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Related Compounds

(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
CID 101004278
(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-(dimethylamino)ethyl]-N'-methylbutanediamide
CID 10462138
(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
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(thiophen-2-ylmethyl)butanediamide
CID 139978665
(2R)-N'-(1,3-benzodioxol-5-ylmethyl)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[(1-hydroxycyclohexyl)methyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
CID 70046530
N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide
CID 70076360
2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide
CID 59965960
2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylpropanamide;hydrochloride
CID 22313115
(2R)-N',2-dibenzyl-N-[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxo-6-(propylamino)hexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methylbutanediamide
CID 15045745
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
CID 70075686
2-benzyl-N-[(2S)-1-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
CID 163652862
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]butanediamide
CID 10153651

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide?
The IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide (CID 70046063) is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-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)C[C@H](O)c1ccccc1)Cc1cscn1.
What is the InChIKey of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide?
The InChIKey is QKWPWRBTQKHMGJ-CKXHFZEJSA-N. The full InChI is InChI=1S/C34H52N4O6S/c1-23(2)15-29(39)33(43)28(16-24-11-7-5-8-12-24)36-34(44)26(17-27-21-45-22-35-27)18-31(41)38(20-32(42)37(3)4)19-30(40)25-13-9-6-10-14-25/h6,9-10,13-14,21-24,26,28-30,33,39-40,43H,5,7-8,11-12,15-20H2,1-4H3,(H,36,44)/t26-,28+,29+,30+,33-/m1/s1.
What are the key properties of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide?
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide has a molecular weight of 644.88 g/mol, XLogP of 3.57, 17 rotatable bonds, 4 hydrogen bond donors, and 8 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'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide is sourced from PubChem (CID 70046063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).