1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide

C36H51N5O6S — CID 46893236

IUPAC1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide
SMILESCCCC[C@H](NC[C@@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(C2=CC(=O)NS2(=O)=O)c1)C(=O)NCC(C)C
InChIInChI=1S/C36H51N5O6S/c1-6-9-15-31(35(44)38-23-25(4)5)37-24-30(18-26-13-11-10-12-14-26)39-34(43)28-19-27(32-22-33(42)40-48(32,46)47)20-29(21-28)36(45)41(16-7-2)17-8-3/h10-14,19-22,25,30-31,37H,6-9,15-18,23-24H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)/t30-,31+/m1/s1
InChIKeyCZESOQSGVICABK-JSOSNVBQSA-N
MW681.90 g/mol
LogP4.01
Rot. Bonds19

About 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide

1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide (PubChem CID 46893236) has the molecular formula C36H51N5O6S and a molecular weight of 681.90 g/mol. Its IUPAC name is 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide
PubChem CID46893236
Molecular FormulaC36H51N5O6S
Molecular Weight681.90 g/mol
Exact Mass681.36
IUPAC Name1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide
SMILESCCCC[C@H](NC[C@@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(C2=CC(=O)NS2(=O)=O)c1)C(=O)NCC(C)C
InChIInChI=1S/C36H51N5O6S/c1-6-9-15-31(35(44)38-23-25(4)5)37-24-30(18-26-13-11-10-12-14-26)39-34(43)28-19-27(32-22-33(42)40-48(32,46)47)20-29(21-28)36(45)41(16-7-2)17-8-3/h10-14,19-22,25,30-31,37H,6-9,15-18,23-24H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)/t30-,31+/m1/s1
InChIKeyCZESOQSGVICABK-JSOSNVBQSA-N
XLogP4.01
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.90
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide 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

5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide
CID 11157502
1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156515
1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10239807
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737879
[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium
CID 142262746
5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11319913
methyl 2-[[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]carbamoylamino]-3-phenylpropanoate
CID 163925120
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-4-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 11342913
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156519
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide
CID 58746527
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[iodomethylsulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 142987177
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide
CID 173156754

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide (CID 46893236) is 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide is CCCC[C@H](NC[C@@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(C2=CC(=O)NS2(=O)=O)c1)C(=O)NCC(C)C.
What is the InChIKey of 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide?
The InChIKey is CZESOQSGVICABK-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H51N5O6S/c1-6-9-15-31(35(44)38-23-25(4)5)37-24-30(18-26-13-11-10-12-14-26)39-34(43)28-19-27(32-22-33(42)40-48(32,46)47)20-29(21-28)36(45)41(16-7-2)17-8-3/h10-14,19-22,25,30-31,37H,6-9,15-18,23-24H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)/t30-,31+/m1/s1.
What are the key properties of 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide?
1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide has a molecular weight of 681.90 g/mol, XLogP of 4.01, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-1-[[(2S)-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-3-N,3-N-dipropyl-5-(1,1,3-trioxo-1,2-thiazol-5-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 46893236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).