1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate

C58H61N7O4S2 — CID 58416865

IUPAC1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C58H61N7O4S2/c1-42(2)55-61-51(39-70-55)36-64(3)56(67)63-53(34-50-37-65(40-60-50)58(46-23-13-6-14-24-46,47-25-15-7-16-26-47)48-27-17-8-18-28-48)54(66)33-45(31-43-19-9-4-10-20-43)29-30-49(32-44-21-11-5-12-22-44)62-57(68)69-38-52-35-59-41-71-52/h4-28,35,37,39-42,45,49,53H,29-34,36,38H2,1-3H3,(H,62,68)(H,63,67)
InChIKeyLYQCRNBQAKSYOI-UHFFFAOYSA-N
MW984.31 g/mol
LogP11.65
Rot. Bonds23

About 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate (PubChem CID 58416865) has the molecular formula C58H61N7O4S2 and a molecular weight of 984.31 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate
PubChem CID58416865
Molecular FormulaC58H61N7O4S2
Molecular Weight984.31 g/mol
Exact Mass983.42
IUPAC Name1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C58H61N7O4S2/c1-42(2)55-61-51(39-70-55)36-64(3)56(67)63-53(34-50-37-65(40-60-50)58(46-23-13-6-14-24-46,47-25-15-7-16-26-47)48-27-17-8-18-28-48)54(66)33-45(31-43-19-9-4-10-20-43)29-30-49(32-44-21-11-5-12-22-44)62-57(68)69-38-52-35-59-41-71-52/h4-28,35,37,39-42,45,49,53H,29-34,36,38H2,1-3H3,(H,62,68)(H,63,67)
InChIKeyLYQCRNBQAKSYOI-UHFFFAOYSA-N
XLogP11.65
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.31
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate with MolForge

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Related Compounds

thiazol-5-ylmethyl N-[(1S,4S)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-2-oxo-5-phenyl-pentyl]carbamate
CID 59721310
thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]propanoyl]amino]-5-phenyl-pentyl]carbamate
CID 59721362
thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-(1-methylimidazol-4-yl)propanoyl]amino]-5-phenyl-pentyl]carbamate
CID 59721409
thiazol-5-ylmethyl N-[(1S,4S)-1-benzyl-4-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]propanoyl]amino]-5-phenyl-pentyl]carbamate
CID 59721419
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57406032
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57406205
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(dimethylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57406206
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-acetamido-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57406385
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57406386
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57406387
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57406558
methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]acetyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
CID 46878627

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate (CID 58416865) is 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate?
The InChIKey is LYQCRNBQAKSYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61N7O4S2/c1-42(2)55-61-51(39-70-55)36-64(3)56(67)63-53(34-50-37-65(40-60-50)58(46-23-13-6-14-24-46,47-25-15-7-16-26-47)48-27-17-8-18-28-48)54(66)33-45(31-43-19-9-4-10-20-43)29-30-49(32-44-21-11-5-12-22-44)62-57(68)69-38-52-35-59-41-71-52/h4-28,35,37,39-42,45,49,53H,29-34,36,38H2,1-3H3,(H,62,68)(H,63,67).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate has a molecular weight of 984.31 g/mol, XLogP of 11.65, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(1-tritylimidazol-4-yl)nonan-2-yl]carbamate is sourced from PubChem (CID 58416865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).