(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide

C44H42F4N4O6 — CID 122647403

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C44H42F4N4O6/c1-51(35-8-12-37(57-3)13-9-35)43(55)39(21-29-17-31(45)25-32(46)18-29)49-41(53)23-27-6-5-7-28(16-27)24-42(54)50-40(22-30-19-33(47)26-34(48)20-30)44(56)52(2)36-10-14-38(58-4)15-11-36/h5-20,25-26,39-40H,21-24H2,1-4H3,(H,49,53)(H,50,54)/t39-,40-/m0/s1
InChIKeyNRUJXQJJIBPUSY-ZAQUEYBZSA-N
MW798.83 g/mol
LogP6.13
Rot. Bonds16

About (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 122647403) has the molecular formula C44H42F4N4O6 and a molecular weight of 798.83 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
PubChem CID122647403
Molecular FormulaC44H42F4N4O6
Molecular Weight798.83 g/mol
Exact Mass798.30
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C44H42F4N4O6/c1-51(35-8-12-37(57-3)13-9-35)43(55)39(21-29-17-31(45)25-32(46)18-29)49-41(53)23-27-6-5-7-28(16-27)24-42(54)50-40(22-30-19-33(47)26-34(48)20-30)44(56)52(2)36-10-14-38(58-4)15-11-36/h5-20,25-26,39-40H,21-24H2,1-4H3,(H,49,53)(H,50,54)/t39-,40-/m0/s1
InChIKeyNRUJXQJJIBPUSY-ZAQUEYBZSA-N
XLogP6.13
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.83
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (CID 122647403) is (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is NRUJXQJJIBPUSY-ZAQUEYBZSA-N. The full InChI is InChI=1S/C44H42F4N4O6/c1-51(35-8-12-37(57-3)13-9-35)43(55)39(21-29-17-31(45)25-32(46)18-29)49-41(53)23-27-6-5-7-28(16-27)24-42(54)50-40(22-30-19-33(47)26-34(48)20-30)44(56)52(2)36-10-14-38(58-4)15-11-36/h5-20,25-26,39-40H,21-24H2,1-4H3,(H,49,53)(H,50,54)/t39-,40-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 798.83 g/mol, XLogP of 6.13, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 122647403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).