1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C40H53N7O6S2 — CID 25027663

IUPAC1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCN(Cc1csc(C(C)(C)O)n1)C(=O)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C40H53N7O6S2/c1-40(2,51)37-43-33(27-54-37)25-46(3)38(49)45-35(16-17-47-18-20-52-21-19-47)36(48)42-31(22-29-10-6-4-7-11-29)14-15-32(23-30-12-8-5-9-13-30)44-39(50)53-26-34-24-41-28-55-34/h4-13,24,27-28,31-32,35,51H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)
InChIKeyZPDCQPXIILFDPF-UHFFFAOYSA-N
MW792.04 g/mol
LogP5.10
Rot. Bonds19

About 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 25027663) has the molecular formula C40H53N7O6S2 and a molecular weight of 792.04 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID25027663
Molecular FormulaC40H53N7O6S2
Molecular Weight792.04 g/mol
Exact Mass791.35
IUPAC Name1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCN(Cc1csc(C(C)(C)O)n1)C(=O)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C40H53N7O6S2/c1-40(2,51)37-43-33(27-54-37)25-46(3)38(49)45-35(16-17-47-18-20-52-21-19-47)36(48)42-31(22-29-10-6-4-7-11-29)14-15-32(23-30-12-8-5-9-13-30)44-39(50)53-26-34-24-41-28-55-34/h4-13,24,27-28,31-32,35,51H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)
InChIKeyZPDCQPXIILFDPF-UHFFFAOYSA-N
XLogP5.10
TPSA158.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.04
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate
CID 161332800
1,3-thiazol-5-ylmethyl N-[(2S,5R)-5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 118005904
1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 25027880
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate acetate
CID 131748651
1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 76528735
2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 71465143
ethanesulfonic acid;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 71465424
methane;(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[4-benzyl-1-(2-morpholin-4-ylethyl)-2-oxo-8-phenyl-7-(thiophen-2-ylmethoxycarbonylamino)octyl]carbamate;1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;thiophen-2-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate;thiophen-2-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate
CID 160920530
1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate
CID 123960417
1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate
CID 158110203
(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
CID 161254170
tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate
CID 76528530

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 25027663) is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CN(Cc1csc(C(C)(C)O)n1)C(=O)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is ZPDCQPXIILFDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N7O6S2/c1-40(2,51)37-43-33(27-54-37)25-46(3)38(49)45-35(16-17-47-18-20-52-21-19-47)36(48)42-31(22-29-10-6-4-7-11-29)14-15-32(23-30-12-8-5-9-13-30)44-39(50)53-26-34-24-41-28-55-34/h4-13,24,27-28,31-32,35,51H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 792.04 g/mol, XLogP of 5.10, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 25027663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).