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

C46H42F4N6O8 — CID 122647120

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(=O)c(=O)n(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c3ccccc32)cc1
InChIInChI=1S/C46H42F4N6O8/c1-53(33-9-13-35(63-3)14-10-33)43(59)37(21-27-17-29(47)23-30(48)18-27)51-41(57)25-55-39-7-5-6-8-40(39)56(46(62)45(55)61)26-42(58)52-38(22-28-19-31(49)24-32(50)20-28)44(60)54(2)34-11-15-36(64-4)16-12-34/h5-20,23-24,37-38H,21-22,25-26H2,1-4H3,(H,51,57)(H,52,58)/t37-,38-/m0/s1
InChIKeyGPIDNCBZZAEKHK-UWXQCODUSA-N
MW882.87 g/mol
LogP4.52
Rot. Bonds16

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

(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 122647120) has the molecular formula C46H42F4N6O8 and a molecular weight of 882.87 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
PubChem CID122647120
Molecular FormulaC46H42F4N6O8
Molecular Weight882.87 g/mol
Exact Mass882.30
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(=O)c(=O)n(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c3ccccc32)cc1
InChIInChI=1S/C46H42F4N6O8/c1-53(33-9-13-35(63-3)14-10-33)43(59)37(21-27-17-29(47)23-30(48)18-27)51-41(57)25-55-39-7-5-6-8-40(39)56(46(62)45(55)61)26-42(58)52-38(22-28-19-31(49)24-32(50)20-28)44(60)54(2)34-11-15-36(64-4)16-12-34/h5-20,23-24,37-38H,21-22,25-26H2,1-4H3,(H,51,57)(H,52,58)/t37-,38-/m0/s1
InChIKeyGPIDNCBZZAEKHK-UWXQCODUSA-N
XLogP4.52
TPSA161.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500882.87
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]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-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (CID 122647120) is (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(=O)c(=O)n(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c3ccccc32)cc1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is GPIDNCBZZAEKHK-UWXQCODUSA-N. The full InChI is InChI=1S/C46H42F4N6O8/c1-53(33-9-13-35(63-3)14-10-33)43(59)37(21-27-17-29(47)23-30(48)18-27)51-41(57)25-55-39-7-5-6-8-40(39)56(46(62)45(55)61)26-42(58)52-38(22-28-19-31(49)24-32(50)20-28)44(60)54(2)34-11-15-36(64-4)16-12-34/h5-20,23-24,37-38H,21-22,25-26H2,1-4H3,(H,51,57)(H,52,58)/t37-,38-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
(2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 882.87 g/mol, XLogP of 4.52, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,3-dioxoquinoxalin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 122647120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).