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

C57H60N8O4S2 — CID 24949493

IUPAC1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C57H60N8O4S2/c1-41(2)54-61-50(38-70-54)35-64(3)55(67)63-52(33-49-36-65(39-59-49)57(44-23-13-6-14-24-44,45-25-15-7-16-26-45)46-27-17-8-18-28-46)53(66)60-47(31-42-19-9-4-10-20-42)29-30-48(32-43-21-11-5-12-22-43)62-56(68)69-37-51-34-58-40-71-51/h4-28,34,36,38-41,47-48,52H,29-33,35,37H2,1-3H3,(H,60,66)(H,62,68)(H,63,67)
InChIKeyICTJDFWFPPXMAW-UHFFFAOYSA-N
MW985.29 g/mol
LogP10.56
Rot. Bonds22

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

1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 24949493) has the molecular formula C57H60N8O4S2 and a molecular weight of 985.29 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID24949493
Molecular FormulaC57H60N8O4S2
Molecular Weight985.29 g/mol
Exact Mass984.42
IUPAC Name1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C57H60N8O4S2/c1-41(2)54-61-50(38-70-54)35-64(3)55(67)63-52(33-49-36-65(39-59-49)57(44-23-13-6-14-24-44,45-25-15-7-16-26-45)46-27-17-8-18-28-46)53(66)60-47(31-42-19-9-4-10-20-42)29-30-48(32-43-21-11-5-12-22-43)62-56(68)69-37-51-34-58-40-71-51/h4-28,34,36,38-41,47-48,52H,29-33,35,37H2,1-3H3,(H,60,66)(H,62,68)(H,63,67)
InChIKeyICTJDFWFPPXMAW-UHFFFAOYSA-N
XLogP10.56
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.29
LogP ≤ 510.56
H-Bond Donors ≤ 53
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-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 24949493) is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is ICTJDFWFPPXMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N8O4S2/c1-41(2)54-61-50(38-70-54)35-64(3)55(67)63-52(33-49-36-65(39-59-49)57(44-23-13-6-14-24-44,45-25-15-7-16-26-45)46-27-17-8-18-28-46)53(66)60-47(31-42-19-9-4-10-20-42)29-30-48(32-43-21-11-5-12-22-43)62-56(68)69-37-51-34-58-40-71-51/h4-28,34,36,38-41,47-48,52H,29-33,35,37H2,1-3H3,(H,60,66)(H,62,68)(H,63,67).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 985.29 g/mol, XLogP of 10.56, 22 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-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 24949493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).