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

C41H53N7O5S2 — CID 57406207

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N2C[C@@H](N3CCOCC3)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C41H53N7O5S2/c1-29(2)39-44-34(27-54-39)24-46(3)41(51)48-25-35(47-16-18-52-19-17-47)22-37(48)38(49)43-32(20-30-10-6-4-7-11-30)14-15-33(21-31-12-8-5-9-13-31)45-40(50)53-26-36-23-42-28-55-36/h4-13,23,27-29,32-33,35,37H,14-22,24-26H2,1-3H3,(H,43,49)(H,45,50)/t32-,33-,35+,37+/m1/s1
InChIKeyCZSVRXPBPZIVEN-WSQFZFBESA-N
MW788.05 g/mol
LogP6.10
Rot. Bonds16

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57406207) has the molecular formula C41H53N7O5S2 and a molecular weight of 788.05 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57406207
Molecular FormulaC41H53N7O5S2
Molecular Weight788.05 g/mol
Exact Mass787.35
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N2C[C@@H](N3CCOCC3)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C41H53N7O5S2/c1-29(2)39-44-34(27-54-39)24-46(3)41(51)48-25-35(47-16-18-52-19-17-47)22-37(48)38(49)43-32(20-30-10-6-4-7-11-30)14-15-33(21-31-12-8-5-9-13-31)45-40(50)53-26-36-23-42-28-55-36/h4-13,23,27-29,32-33,35,37H,14-22,24-26H2,1-3H3,(H,43,49)(H,45,50)/t32-,33-,35+,37+/m1/s1
InChIKeyCZSVRXPBPZIVEN-WSQFZFBESA-N
XLogP6.10
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.05
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-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

Related Compounds

1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S,4R)-4-hydroxy-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405864
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57415127
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57406030
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-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 24951829
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-morpholin-4-yl-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 129203253
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-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721410
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-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 143613801
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721272
1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate
CID 158110203
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

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57406207) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-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)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N2C[C@@H](N3CCOCC3)C[C@H]2C(=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,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is CZSVRXPBPZIVEN-WSQFZFBESA-N. The full InChI is InChI=1S/C41H53N7O5S2/c1-29(2)39-44-34(27-54-39)24-46(3)41(51)48-25-35(47-16-18-52-19-17-47)22-37(48)38(49)43-32(20-30-10-6-4-7-11-30)14-15-33(21-31-12-8-5-9-13-31)45-40(50)53-26-36-23-42-28-55-36/h4-13,23,27-29,32-33,35,37H,14-22,24-26H2,1-3H3,(H,43,49)(H,45,50)/t32-,33-,35+,37+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 788.05 g/mol, XLogP of 6.10, 16 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-[(2R,5R)-5-[[(2S,4S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57406207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).