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

C37H47N7O5S2 — CID 25027880

IUPAC1,3-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
SMILESCN(Cc1cncs1)C(=O)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C37H47N7O5S2/c1-43(24-32-22-38-26-50-32)36(46)42-34(14-15-44-16-18-48-19-17-44)35(45)40-30(20-28-8-4-2-5-9-28)12-13-31(21-29-10-6-3-7-11-29)41-37(47)49-25-33-23-39-27-51-33/h2-11,22-23,26-27,30-31,34H,12-21,24-25H2,1H3,(H,40,45)(H,41,47)(H,42,46)
InChIKeyUAVNTXKRKABZPU-UHFFFAOYSA-N
MW733.96 g/mol
LogP4.88
Rot. Bonds18

About 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

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 (PubChem CID 25027880) has the molecular formula C37H47N7O5S2 and a molecular weight of 733.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID25027880
Molecular FormulaC37H47N7O5S2
Molecular Weight733.96 g/mol
Exact Mass733.31
IUPAC Name1,3-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
SMILESCN(Cc1cncs1)C(=O)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C37H47N7O5S2/c1-43(24-32-22-38-26-50-32)36(46)42-34(14-15-44-16-18-48-19-17-44)35(45)40-30(20-28-8-4-2-5-9-28)12-13-31(21-29-10-6-3-7-11-29)41-37(47)49-25-33-23-39-27-51-33/h2-11,22-23,26-27,30-31,34H,12-21,24-25H2,1H3,(H,40,45)(H,41,47)(H,42,46)
InChIKeyUAVNTXKRKABZPU-UHFFFAOYSA-N
XLogP4.88
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.96
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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-[[[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
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-[(2R,5R)-5-[[(2S)-2-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414269
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
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57414364
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(morpholine-4-carbonylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57414638
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
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(Z)-2-(3-methylbutan-2-ylideneamino)-3-sulfanylprop-2-enyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 149045965
1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 163733258
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cncs1)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-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is UAVNTXKRKABZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O5S2/c1-43(24-32-22-38-26-50-32)36(46)42-34(14-15-44-16-18-48-19-17-44)35(45)40-30(20-28-8-4-2-5-9-28)12-13-31(21-29-10-6-3-7-11-29)41-37(47)49-25-33-23-39-27-51-33/h2-11,22-23,26-27,30-31,34H,12-21,24-25H2,1H3,(H,40,45)(H,41,47)(H,42,46).
What are the key properties of 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?
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 has a molecular weight of 733.96 g/mol, XLogP of 4.88, 18 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-[5-[[2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 25027880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).