(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

C41H57N5O5S — CID 15045745

IUPAC(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
SMILESCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H57N5O5S/c1-4-20-42-39(49)29(2)21-37(47)35(23-31-16-10-6-11-17-31)44-41(51)36(25-34-27-52-28-43-34)45-40(50)33(22-30-14-8-5-9-15-30)24-38(48)46(3)26-32-18-12-7-13-19-32/h5,7-9,12-15,18-19,27-29,31,33,35-37,47H,4,6,10-11,16-17,20-26H2,1-3H3,(H,42,49)(H,44,51)(H,45,50)/t29-,33-,35+,36+,37+/m1/s1
InChIKeyNVPHRQXYOAHNIY-CYKCDOKZSA-N
MW732.00 g/mol
LogP5.45
Rot. Bonds20

About (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

(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 (PubChem CID 15045745) has the molecular formula C41H57N5O5S and a molecular weight of 732.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15045745
Molecular FormulaC41H57N5O5S
Molecular Weight732.00 g/mol
Exact Mass731.41
IUPAC Name(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
SMILESCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H57N5O5S/c1-4-20-42-39(49)29(2)21-37(47)35(23-31-16-10-6-11-17-31)44-41(51)36(25-34-27-52-28-43-34)45-40(50)33(22-30-14-8-5-9-15-30)24-38(48)46(3)26-32-18-12-7-13-19-32/h5,7-9,12-15,18-19,27-29,31,33,35-37,47H,4,6,10-11,16-17,20-26H2,1-3H3,(H,42,49)(H,44,51)(H,45,50)/t29-,33-,35+,36+,37+/m1/s1
InChIKeyNVPHRQXYOAHNIY-CYKCDOKZSA-N
XLogP5.45
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.00
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
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-[(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
(2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide
CID 70041642
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,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
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
(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
(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'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
CID 70046063

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is NVPHRQXYOAHNIY-CYKCDOKZSA-N. The full InChI is InChI=1S/C41H57N5O5S/c1-4-20-42-39(49)29(2)21-37(47)35(23-31-16-10-6-11-17-31)44-41(51)36(25-34-27-52-28-43-34)45-40(50)33(22-30-14-8-5-9-15-30)24-38(48)46(3)26-32-18-12-7-13-19-32/h5,7-9,12-15,18-19,27-29,31,33,35-37,47H,4,6,10-11,16-17,20-26H2,1-3H3,(H,42,49)(H,44,51)(H,45,50)/t29-,33-,35+,36+,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 732.00 g/mol, XLogP of 5.45, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15045745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).