ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate

C36H40N2O7 — CID 11801894

IUPACditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(NC(=O)CCCNc2cccc3c2C(=O)c2ccccc2C3=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H40N2O7/c1-35(2,3)44-33(42)27(34(43)45-36(4,5)6)21-22-16-18-23(19-17-22)38-29(39)15-10-20-37-28-14-9-13-26-30(28)32(41)25-12-8-7-11-24(25)31(26)40/h7-9,11-14,16-19,27,37H,10,15,20-21H2,1-6H3,(H,38,39)
InChIKeyPKLJWPBICMHFHV-UHFFFAOYSA-N
MW612.72 g/mol
LogP6.13
Rot. Bonds10

About ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate

ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate (PubChem CID 11801894) has the molecular formula C36H40N2O7 and a molecular weight of 612.72 g/mol. Its IUPAC name is ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate
PubChem CID11801894
Molecular FormulaC36H40N2O7
Molecular Weight612.72 g/mol
Exact Mass612.28
IUPAC Nameditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(NC(=O)CCCNc2cccc3c2C(=O)c2ccccc2C3=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H40N2O7/c1-35(2,3)44-33(42)27(34(43)45-36(4,5)6)21-22-16-18-23(19-17-22)38-29(39)15-10-20-37-28-14-9-13-26-30(28)32(41)25-12-8-7-11-24(25)31(26)40/h7-9,11-14,16-19,27,37H,10,15,20-21H2,1-6H3,(H,38,39)
InChIKeyPKLJWPBICMHFHV-UHFFFAOYSA-N
XLogP6.13
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate with MolForge

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Related Compounds

tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate
CID 67637101
3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 54198656
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 56987623
N-(9,10-dioxoanthracen-1-yl)-3-(4-methoxyphenyl)propanamide
CID 3318461
6-bromo-N-(9,10-dioxoanthracen-1-yl)hexanamide
CID 44614049
4-amino-N-[5-(4-aminobutanoylamino)-9,10-dioxoanthracen-1-yl]butanamide
CID 102155792
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
N-[4-[(9,10-dioxoanthracen-1-yl)amino]phenyl]-2,2-dimethylbutanamide
CID 59414687
ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate
CID 67954355
tert-butyl N-[2-acetamido-5-[(9,10-dioxoanthracen-1-yl)amino]phenyl]carbamate
CID 90935896
3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate?
The IUPAC name of ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate (CID 11801894) is ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate is CC(C)(C)OC(=O)C(Cc1ccc(NC(=O)CCCNc2cccc3c2C(=O)c2ccccc2C3=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate?
The InChIKey is PKLJWPBICMHFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O7/c1-35(2,3)44-33(42)27(34(43)45-36(4,5)6)21-22-16-18-23(19-17-22)38-29(39)15-10-20-37-28-14-9-13-26-30(28)32(41)25-12-8-7-11-24(25)31(26)40/h7-9,11-14,16-19,27,37H,10,15,20-21H2,1-6H3,(H,38,39).
What are the key properties of ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate?
ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate has a molecular weight of 612.72 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate is sourced from PubChem (CID 11801894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).