(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide

C36H36Cl2F2N6O6S — CID 70068196

IUPAC(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NCC(=O)Nc1cccs1.C[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NCC(=O)Nc1ccccc1
InChIInChI=1S/C19H19Cl2N3O3.C17H17F2N3O3S/c1-12(23-17(25)10-13-7-8-15(20)16(21)9-13)19(27)22-11-18(26)24-14-5-3-2-4-6-14;1-10(17(25)20-9-15(24)22-16-3-2-4-26-16)21-14(23)7-11-5-12(18)8-13(19)6-11/h2-9,12H,10-11H2,1H3,(H,22,27)(H,23,25)(H,24,26);2-6,8,10H,7,9H2,1H3,(H,20,25)(H,21,23)(H,22,24)/t12-;10-/m00/s1
InChIKeyPWLINZFFFZLWOW-PYHFHJASSA-N
MW789.69 g/mol
LogP4.62
Rot. Bonds14

About (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide

(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide (PubChem CID 70068196) has the molecular formula C36H36Cl2F2N6O6S and a molecular weight of 789.69 g/mol. Its IUPAC name is (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide
PubChem CID70068196
Molecular FormulaC36H36Cl2F2N6O6S
Molecular Weight789.69 g/mol
Exact Mass788.18
IUPAC Name(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NCC(=O)Nc1cccs1.C[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NCC(=O)Nc1ccccc1
InChIInChI=1S/C19H19Cl2N3O3.C17H17F2N3O3S/c1-12(23-17(25)10-13-7-8-15(20)16(21)9-13)19(27)22-11-18(26)24-14-5-3-2-4-6-14;1-10(17(25)20-9-15(24)22-16-3-2-4-26-16)21-14(23)7-11-5-12(18)8-13(19)6-11/h2-9,12H,10-11H2,1H3,(H,22,27)(H,23,25)(H,24,26);2-6,8,10H,7,9H2,1H3,(H,20,25)(H,21,23)(H,22,24)/t12-;10-/m00/s1
InChIKeyPWLINZFFFZLWOW-PYHFHJASSA-N
XLogP4.62
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.69
LogP ≤ 54.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide?
The IUPAC name of (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide (CID 70068196) is (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide.
What is the SMILES notation for (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide?
The canonical SMILES for (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NCC(=O)Nc1cccs1.C[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NCC(=O)Nc1ccccc1.
What is the InChIKey of (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide?
The InChIKey is PWLINZFFFZLWOW-PYHFHJASSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3.C17H17F2N3O3S/c1-12(23-17(25)10-13-7-8-15(20)16(21)9-13)19(27)22-11-18(26)24-14-5-3-2-4-6-14;1-10(17(25)20-9-15(24)22-16-3-2-4-26-16)21-14(23)7-11-5-12(18)8-13(19)6-11/h2-9,12H,10-11H2,1H3,(H,22,27)(H,23,25)(H,24,26);2-6,8,10H,7,9H2,1H3,(H,20,25)(H,21,23)(H,22,24)/t12-;10-/m00/s1.
What are the key properties of (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide?
(2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide has a molecular weight of 789.69 g/mol, XLogP of 4.62, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-anilino-2-oxoethyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanamide;(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-oxo-2-(thiophen-2-ylamino)ethyl]propanamide is sourced from PubChem (CID 70068196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).