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

C39H49N7O5S2 — CID 57406385

IUPAC1,3-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
SMILESCC(=O)N[C@H]1C[C@@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C(=O)N(C)Cc2csc(C(C)C)n2)C1
InChIInChI=1S/C39H49N7O5S2/c1-26(2)37-43-33(24-52-37)21-45(4)39(50)46-22-32(41-27(3)47)19-35(46)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-38(49)51-23-34-20-40-25-53-34/h5-14,20,24-26,30-32,35H,15-19,21-23H2,1-4H3,(H,41,47)(H,42,48)(H,44,49)/t30-,31-,32+,35+/m1/s1
InChIKeyGTQUHFLNJSGNRA-UWEBUPBHSA-N
MW760.00 g/mol
LogP5.90
Rot. Bonds16

About 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

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 (PubChem CID 57406385) has the molecular formula C39H49N7O5S2 and a molecular weight of 760.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID57406385
Molecular FormulaC39H49N7O5S2
Molecular Weight760.00 g/mol
Exact Mass759.32
IUPAC Name1,3-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
SMILESCC(=O)N[C@H]1C[C@@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C(=O)N(C)Cc2csc(C(C)C)n2)C1
InChIInChI=1S/C39H49N7O5S2/c1-26(2)37-43-33(24-52-37)21-45(4)39(50)46-22-32(41-27(3)47)19-35(46)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-38(49)51-23-34-20-40-25-53-34/h5-14,20,24-26,30-32,35H,15-19,21-23H2,1-4H3,(H,41,47)(H,42,48)(H,44,49)/t30-,31-,32+,35+/m1/s1
InChIKeyGTQUHFLNJSGNRA-UWEBUPBHSA-N
XLogP5.90
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.00
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H]1C[C@@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C(=O)N(C)Cc2csc(C(C)C)n2)C1.
What is the InChIKey of 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?
The InChIKey is GTQUHFLNJSGNRA-UWEBUPBHSA-N. The full InChI is InChI=1S/C39H49N7O5S2/c1-26(2)37-43-33(24-52-37)21-45(4)39(50)46-22-32(41-27(3)47)19-35(46)36(48)42-30(17-28-11-7-5-8-12-28)15-16-31(18-29-13-9-6-10-14-29)44-38(49)51-23-34-20-40-25-53-34/h5-14,20,24-26,30-32,35H,15-19,21-23H2,1-4H3,(H,41,47)(H,42,48)(H,44,49)/t30-,31-,32+,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 760.00 g/mol, XLogP of 5.90, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57406385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).