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

C36H48N6O5S2 — CID 118147149

IUPAC2,3-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
SMILESCOCC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCC1=CNCS1)Cc1ccccc1
InChIInChI=1S/C36H48N6O5S2/c1-25(2)34-39-30(23-48-34)20-42(3)35(44)41-32(22-46-4)33(43)38-28(17-26-11-7-5-8-12-26)15-16-29(18-27-13-9-6-10-14-27)40-36(45)47-21-31-19-37-24-49-31/h5-14,19,23,25,28-29,32,37H,15-18,20-22,24H2,1-4H3,(H,38,43)(H,40,45)(H,41,44)
InChIKeyMBAIPXKUCOXUPO-UHFFFAOYSA-N
MW708.95 g/mol
LogP5.40
Rot. Bonds18

About 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

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 (PubChem CID 118147149) has the molecular formula C36H48N6O5S2 and a molecular weight of 708.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-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
PubChem CID118147149
Molecular FormulaC36H48N6O5S2
Molecular Weight708.95 g/mol
Exact Mass708.31
IUPAC Name2,3-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
SMILESCOCC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCC1=CNCS1)Cc1ccccc1
InChIInChI=1S/C36H48N6O5S2/c1-25(2)34-39-30(23-48-34)20-42(3)35(44)41-32(22-46-4)33(43)38-28(17-26-11-7-5-8-12-26)15-16-29(18-27-13-9-6-10-14-27)40-36(45)47-21-31-19-37-24-49-31/h5-14,19,23,25,28-29,32,37H,15-18,20-22,24H2,1-4H3,(H,38,43)(H,40,45)(H,41,44)
InChIKeyMBAIPXKUCOXUPO-UHFFFAOYSA-N
XLogP5.40
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methoxypropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 70868655
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
tert-butyl N-[(2S)-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate;methane;(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular iodine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methoxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
CID 158841732
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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCC1=CNCS1)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is MBAIPXKUCOXUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O5S2/c1-25(2)34-39-30(23-48-34)20-42(3)35(44)41-32(22-46-4)33(43)38-28(17-26-11-7-5-8-12-26)15-16-29(18-27-13-9-6-10-14-27)40-36(45)47-21-31-19-37-24-49-31/h5-14,19,23,25,28-29,32,37H,15-18,20-22,24H2,1-4H3,(H,38,43)(H,40,45)(H,41,44).
What are the key properties of 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?
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 has a molecular weight of 708.95 g/mol, XLogP of 5.40, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118147149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).