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

C39H52N6O5S2 — CID 129203486

IUPAC1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)COC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1
InChIInChI=1S/C39H52N6O5S2/c1-27(2)23-49-24-34(44-38(47)45(5)22-33-26-52-37(42-33)28(3)4)36(46)41-31(20-29-12-8-6-9-13-29)16-17-32(21-30-14-10-7-11-15-30)43-39(48)50-25-35-40-18-19-51-35/h6-15,18-19,26-28,31-32,34H,16-17,20-25H2,1-5H3,(H,41,46)(H,43,48)(H,44,47)/t31-,32-,34+/m1/s1
InChIKeyDBTPXRKEDJCXNQ-JMMYRPRQSA-N
MW749.02 g/mol
LogP6.95
Rot. Bonds20

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

1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 129203486) has the molecular formula C39H52N6O5S2 and a molecular weight of 749.02 g/mol. Its IUPAC name is 1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID129203486
Molecular FormulaC39H52N6O5S2
Molecular Weight749.02 g/mol
Exact Mass748.34
IUPAC Name1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)COC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1
InChIInChI=1S/C39H52N6O5S2/c1-27(2)23-49-24-34(44-38(47)45(5)22-33-26-52-37(42-33)28(3)4)36(46)41-31(20-29-12-8-6-9-13-29)16-17-32(21-30-14-10-7-11-15-30)43-39(48)50-25-35-40-18-19-51-35/h6-15,18-19,26-28,31-32,34H,16-17,20-25H2,1-5H3,(H,41,46)(H,43,48)(H,44,47)/t31-,32-,34+/m1/s1
InChIKeyDBTPXRKEDJCXNQ-JMMYRPRQSA-N
XLogP6.95
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.02
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 134251350
2,3-dihydro-1,3-thiazol-5-ylmethyl N-[5-[[3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 118147149
2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate
CID 126762192
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-[(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
3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
CID 157243004
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
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721272
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-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyrazol-1-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414209
1,3-thiazol-5-ylmethyl N-[5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126762195
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyrazol-1-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414281

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 129203486) is 1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)COC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1.
What is the InChIKey of 1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is DBTPXRKEDJCXNQ-JMMYRPRQSA-N. The full InChI is InChI=1S/C39H52N6O5S2/c1-27(2)23-49-24-34(44-38(47)45(5)22-33-26-52-37(42-33)28(3)4)36(46)41-31(20-29-12-8-6-9-13-29)16-17-32(21-30-14-10-7-11-15-30)43-39(48)50-25-35-40-18-19-51-35/h6-15,18-19,26-28,31-32,34H,16-17,20-25H2,1-5H3,(H,41,46)(H,43,48)(H,44,47)/t31-,32-,34+/m1/s1.
What are the key properties of 1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 749.02 g/mol, XLogP of 6.95, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 129203486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).