tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate

C29H36N4O7 — CID 19017445

IUPACtert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)CC(NC(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C29H36N4O7/c1-18(2)15-24(25(34)30-17-19-9-7-6-8-10-19)31-23(28(37)40-29(3,4)5)13-14-32-26(35)21-12-11-20(33(38)39)16-22(21)27(32)36/h6-12,16,18,23-24,31H,13-15,17H2,1-5H3,(H,30,34)
InChIKeyWYIQVQPFCGSDRB-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.61
Rot. Bonds12

About tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate

tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 19017445) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID19017445
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC Nametert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)CC(NC(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C29H36N4O7/c1-18(2)15-24(25(34)30-17-19-9-7-6-8-10-19)31-23(28(37)40-29(3,4)5)13-14-32-26(35)21-12-11-20(33(38)39)16-22(21)27(32)36/h6-12,16,18,23-24,31H,13-15,17H2,1-5H3,(H,30,34)
InChIKeyWYIQVQPFCGSDRB-UHFFFAOYSA-N
XLogP3.61
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate (CID 19017445) is tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate is CC(C)CC(NC(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C(=O)OC(C)(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is WYIQVQPFCGSDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-18(2)15-24(25(34)30-17-19-9-7-6-8-10-19)31-23(28(37)40-29(3,4)5)13-14-32-26(35)21-12-11-20(33(38)39)16-22(21)27(32)36/h6-12,16,18,23-24,31H,13-15,17H2,1-5H3,(H,30,34).
What are the key properties of tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate?
tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 552.63 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 19017445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).