(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

C37H55N3O7S — CID 70046530

IUPAC(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
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(Cc1ccc2c(c1)OCO2)CC1(O)CCCCC1)Cc1cscn1
InChIInChI=1S/C37H55N3O7S/c1-25(2)15-31(41)35(43)30(16-26-9-5-3-6-10-26)39-36(44)28(18-29-21-48-23-38-29)19-34(42)40(22-37(45)13-7-4-8-14-37)20-27-11-12-32-33(17-27)47-24-46-32/h11-12,17,21,23,25-26,28,30-31,35,41,43,45H,3-10,13-16,18-20,22,24H2,1-2H3,(H,39,44)/t28-,30+,31+,35-/m1/s1
InChIKeySIGUKOCUUAERBY-ARYLORORSA-N
MW685.93 g/mol
LogP5.37
Rot. Bonds16

About (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

(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 (PubChem CID 70046530) has the molecular formula C37H55N3O7S and a molecular weight of 685.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70046530
Molecular FormulaC37H55N3O7S
Molecular Weight685.93 g/mol
Exact Mass685.38
IUPAC Name(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
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(Cc1ccc2c(c1)OCO2)CC1(O)CCCCC1)Cc1cscn1
InChIInChI=1S/C37H55N3O7S/c1-25(2)15-31(41)35(43)30(16-26-9-5-3-6-10-26)39-36(44)28(18-29-21-48-23-38-29)19-34(42)40(22-37(45)13-7-4-8-14-37)20-27-11-12-32-33(17-27)47-24-46-32/h11-12,17,21,23,25-26,28,30-31,35,41,43,45H,3-10,13-16,18-20,22,24H2,1-2H3,(H,39,44)/t28-,30+,31+,35-/m1/s1
InChIKeySIGUKOCUUAERBY-ARYLORORSA-N
XLogP5.37
TPSA141.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.93
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

3-amino-N-[(2S)-1-[[(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]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10462166
(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
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
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide
CID 70044474
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-methyl-2-propan-2-ylhexanamide
CID 15045732
(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
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
(2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-propan-2-ylhexanamide
CID 15045733
(2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide
CID 70041557
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
5-[[2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-N-methylhexanamide
CID 18955961
(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
CID 67815725

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(Cc1ccc2c(c1)OCO2)CC1(O)CCCCC1)Cc1cscn1.
What is the InChIKey of (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?
The InChIKey is SIGUKOCUUAERBY-ARYLORORSA-N. The full InChI is InChI=1S/C37H55N3O7S/c1-25(2)15-31(41)35(43)30(16-26-9-5-3-6-10-26)39-36(44)28(18-29-21-48-23-38-29)19-34(42)40(22-37(45)13-7-4-8-14-37)20-27-11-12-32-33(17-27)47-24-46-32/h11-12,17,21,23,25-26,28,30-31,35,41,43,45H,3-10,13-16,18-20,22,24H2,1-2H3,(H,39,44)/t28-,30+,31+,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 685.93 g/mol, XLogP of 5.37, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70046530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).