1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C41H53N7O6S2 — CID 129203253

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CCC(=O)N2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C41H53N7O6S2/c1-29(2)39-44-34(27-55-39)25-47(3)40(51)46-36(16-17-37(49)48-18-20-53-21-19-48)38(50)43-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)45-41(52)54-26-35-24-42-28-56-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,43,50)(H,45,52)(H,46,51)/t32-,33-,36+/m1/s1
InChIKeyXKEGDNHNWLKVAI-CQXVEOKZSA-N
MW804.05 g/mol
LogP5.92
Rot. Bonds19

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 129203253) has the molecular formula C41H53N7O6S2 and a molecular weight of 804.05 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID129203253
Molecular FormulaC41H53N7O6S2
Molecular Weight804.05 g/mol
Exact Mass803.35
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CCC(=O)N2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C41H53N7O6S2/c1-29(2)39-44-34(27-55-39)25-47(3)40(51)46-36(16-17-37(49)48-18-20-53-21-19-48)38(50)43-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)45-41(52)54-26-35-24-42-28-56-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,43,50)(H,45,52)(H,46,51)/t32-,33-,36+/m1/s1
InChIKeyXKEGDNHNWLKVAI-CQXVEOKZSA-N
XLogP5.92
TPSA155.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.05
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 24951829
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-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721410
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-[(2R,5R)-5-[[(2S)-5-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 134251352
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
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
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
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721273
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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414262
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
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-cyano-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59784055

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 129203253) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCC(=O)N2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is XKEGDNHNWLKVAI-CQXVEOKZSA-N. The full InChI is InChI=1S/C41H53N7O6S2/c1-29(2)39-44-34(27-55-39)25-47(3)40(51)46-36(16-17-37(49)48-18-20-53-21-19-48)38(50)43-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)45-41(52)54-26-35-24-42-28-56-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,43,50)(H,45,52)(H,46,51)/t32-,33-,36+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 804.05 g/mol, XLogP of 5.92, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 129203253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).