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

C39H48N8O4S2 — CID 59721409

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C39H48N8O4S2/c1-27(2)37-43-33(24-52-37)22-47(4)38(49)45-35(19-32-21-46(3)25-41-32)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-39(50)51-23-34-20-40-26-53-34/h5-14,20-21,24-27,30-31,35H,15-19,22-23H2,1-4H3,(H,42,48)(H,44,50)(H,45,49)/t30-,31-,35+/m1/s1
InChIKeyDKJJHJFCGCQNOZ-MCQSSSDPSA-N
MW757.00 g/mol
LogP6.25
Rot. Bonds18

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 59721409) has the molecular formula C39H48N8O4S2 and a molecular weight of 757.00 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-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 Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID59721409
Molecular FormulaC39H48N8O4S2
Molecular Weight757.00 g/mol
Exact Mass756.32
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C39H48N8O4S2/c1-27(2)37-43-33(24-52-37)22-47(4)38(49)45-35(19-32-21-46(3)25-41-32)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-39(50)51-23-34-20-40-26-53-34/h5-14,20-21,24-27,30-31,35H,15-19,22-23H2,1-4H3,(H,42,48)(H,44,50)(H,45,49)/t30-,31-,35+/m1/s1
InChIKeyDKJJHJFCGCQNOZ-MCQSSSDPSA-N
XLogP6.25
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.00
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-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 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 59721409) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-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 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-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 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-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 DKJJHJFCGCQNOZ-MCQSSSDPSA-N. The full InChI is InChI=1S/C39H48N8O4S2/c1-27(2)37-43-33(24-52-37)22-47(4)38(49)45-35(19-32-21-46(3)25-41-32)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-39(50)51-23-34-20-40-26-53-34/h5-14,20-21,24-27,30-31,35H,15-19,22-23H2,1-4H3,(H,42,48)(H,44,50)(H,45,49)/t30-,31-,35+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-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 757.00 g/mol, XLogP of 6.25, 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-[(2R,5R)-5-[[(2S)-3-(1-methylimidazol-4-yl)-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 59721409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).