tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate

C29H34N6O9 — CID 101061578

IUPACtert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N(CCNC(=O)OC(C)(C)C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C29H34N6O9/c1-18-16-33(27(39)32-25(18)37)17-23(36)34(14-13-30-28(40)44-29(2,3)4)24(19-9-7-6-8-10-19)26(38)31-21-12-11-20(43-5)15-22(21)35(41)42/h6-12,15-16,24H,13-14,17H2,1-5H3,(H,30,40)(H,31,38)(H,32,37,39)
InChIKeyGFFIODZEOVQKTQ-UHFFFAOYSA-N
MW610.62 g/mol
LogP2.50
Rot. Bonds11

About tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate (PubChem CID 101061578) has the molecular formula C29H34N6O9 and a molecular weight of 610.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate
PubChem CID101061578
Molecular FormulaC29H34N6O9
Molecular Weight610.62 g/mol
Exact Mass610.24
IUPAC Nametert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N(CCNC(=O)OC(C)(C)C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C29H34N6O9/c1-18-16-33(27(39)32-25(18)37)17-23(36)34(14-13-30-28(40)44-29(2,3)4)24(19-9-7-6-8-10-19)26(38)31-21-12-11-20(43-5)15-22(21)35(41)42/h6-12,15-16,24H,13-14,17H2,1-5H3,(H,30,40)(H,31,38)(H,32,37,39)
InChIKeyGFFIODZEOVQKTQ-UHFFFAOYSA-N
XLogP2.50
TPSA194.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate
CID 135054870
benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate
CID 136897455
N,N'-bis(4-methoxy-2-nitrophenyl)-2-phenylpropanediamide
CID 3394012
(2S)-3-(1-formylindol-3-yl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 102121183
(2R)-2-(benzhydrylamino)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9445757
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
tert-butyl N-[2-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017134
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954397
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135949290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate (CID 101061578) is tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate is COc1ccc(NC(=O)C(c2ccccc2)N(CCNC(=O)OC(C)(C)C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate?
The InChIKey is GFFIODZEOVQKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O9/c1-18-16-33(27(39)32-25(18)37)17-23(36)34(14-13-30-28(40)44-29(2,3)4)24(19-9-7-6-8-10-19)26(38)31-21-12-11-20(43-5)15-22(21)35(41)42/h6-12,15-16,24H,13-14,17H2,1-5H3,(H,30,40)(H,31,38)(H,32,37,39).
What are the key properties of tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate has a molecular weight of 610.62 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxo-1-phenylethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 101061578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).