N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C49H49FN12O9 — CID 156883364

IUPACN-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(=O)c1cc(-c2ncc(-c3cnn(Cc4ccc(NC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)cc4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C49H49FN12O9/c1-28(63)33-19-34(36(50)20-37(33)51)46-45-47(71-60-48(45)52)35(22-55-46)31-21-57-61(27-31)26-30-11-13-32(14-12-30)58-41(66)25-56-49(70)38(18-29-8-4-2-5-9-29)59-42(67)24-54-40(65)23-53-39(64)10-6-3-7-17-62-43(68)15-16-44(62)69/h2,4-5,8-9,11-16,19-22,27,38H,3,6-7,10,17-18,23-26,51H2,1H3,(H2,52,60)(H,53,64)(H,54,65)(H,56,70)(H,58,66)(H,59,67)/t38-/m0/s1
InChIKeyDJGDDBIVFQDZJQ-LHEWISCISA-N
MW969.00 g/mol
LogP2.81
Rot. Bonds22

About N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 156883364) has the molecular formula C49H49FN12O9 and a molecular weight of 969.00 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID156883364
Molecular FormulaC49H49FN12O9
Molecular Weight969.00 g/mol
Exact Mass968.37
IUPAC NameN-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(=O)c1cc(-c2ncc(-c3cnn(Cc4ccc(NC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)cc4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C49H49FN12O9/c1-28(63)33-19-34(36(50)20-37(33)51)46-45-47(71-60-48(45)52)35(22-55-46)31-21-57-61(27-31)26-30-11-13-32(14-12-30)58-41(66)25-56-49(70)38(18-29-8-4-2-5-9-29)59-42(67)24-54-40(65)23-53-39(64)10-6-3-7-17-62-43(68)15-16-44(62)69/h2,4-5,8-9,11-16,19-22,27,38H,3,6-7,10,17-18,23-26,51H2,1H3,(H2,52,60)(H,53,64)(H,54,65)(H,56,70)(H,58,66)(H,59,67)/t38-/m0/s1
InChIKeyDJGDDBIVFQDZJQ-LHEWISCISA-N
XLogP2.81
TPSA308.73 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.00
LogP ≤ 52.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide with MolForge

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Related Compounds

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CID 23646305
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide bromide
CID 23646304
1-(3-aminobenzo[d]isoxazol-5-yl)-6-[4-(3-dimethylaminomethylpyridin-4-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylicacid amide
CID 11519499
1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(3-dimethylaminopropyl)pyridin-4-ylamino]-2-fluorophenyl}-7-fluoro-1H-indazole-3-carboxamide
CID 11650704
1-(3-aminobenzo[d]isoxazol-5-yl)-7-fluoro-6-[2-fluoro-4-(methylpyridin-4-ylamino)phenyl]-1H-indazole-3-carboxamide
CID 24773379
1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(2-dimethylaminoethyl)pyridin-4-ylamino]-2-fluorophenyl}-7-fluoro-1H-indazole-3-carboxamide
CID 24773469
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CID 24773893
1H-Indazole-3-carboxamide, 1-(3-amino-1,2-benzisoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]-7-fluoro-
CID 24773969
1-(3-aminobenzo[d]isoxazol-5-yl)-6-{4-[(2-dimethylaminoethyl)pyridin-3-ylamino]-2-fluorophenyl}-7-fluoro-1H-indazole-3-carboxamide
CID 24773970
1-(3-aminobenzo[d]isoxazol-5-yl)-6-[4-(3-dimethylaminomethylpyridin-2-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylicacid amide
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N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(3-methylpyrazol-1-yl)acetamide
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US11673893, Example 63
CID 156136605

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 156883364) is N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(=O)c1cc(-c2ncc(-c3cnn(Cc4ccc(NC(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)cc4)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is DJGDDBIVFQDZJQ-LHEWISCISA-N. The full InChI is InChI=1S/C49H49FN12O9/c1-28(63)33-19-34(36(50)20-37(33)51)46-45-47(71-60-48(45)52)35(22-55-46)31-21-57-61(27-31)26-30-11-13-32(14-12-30)58-41(66)25-56-49(70)38(18-29-8-4-2-5-9-29)59-42(67)24-54-40(65)23-53-39(64)10-6-3-7-17-62-43(68)15-16-44(62)69/h2,4-5,8-9,11-16,19-22,27,38H,3,6-7,10,17-18,23-26,51H2,1H3,(H2,52,60)(H,53,64)(H,54,65)(H,56,70)(H,58,66)(H,59,67)/t38-/m0/s1.
What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 969.00 g/mol, XLogP of 2.81, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 156883364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).