tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide

C59H48I2N6O8 — CID 165108357

IUPACtert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide
SMILESCC(c1cccc(I)c1)[C@@H](C(=O)N(C(=O)OC(C)(C)C)c1cccc2cccnc12)N1C(=O)c2ccccc2C1=O.CC(c1cccc(I)c1)[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H28IN3O5.C27H20IN3O3/c1-19(21-11-7-13-22(33)18-21)27(36-28(37)23-14-5-6-15-24(23)29(36)38)30(39)35(31(40)41-32(2,3)4)25-16-8-10-20-12-9-17-34-26(20)25;1-16(18-8-4-10-19(28)15-18)24(31-26(33)20-11-2-3-12-21(20)27(31)34)25(32)30-22-13-5-7-17-9-6-14-29-23(17)22/h5-19,27H,1-4H3;2-16,24H,1H3,(H,30,32)/t19?,27-;16?,24-/m00/s1
InChIKeyZNJMMQQKYDXJMI-BYECRDPCSA-N
MW1222.87 g/mol
LogP11.82
Rot. Bonds10

About tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide

tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide (PubChem CID 165108357) has the molecular formula C59H48I2N6O8 and a molecular weight of 1222.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide
PubChem CID165108357
Molecular FormulaC59H48I2N6O8
Molecular Weight1222.87 g/mol
Exact Mass1222.16
IUPAC Nametert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide
SMILESCC(c1cccc(I)c1)[C@@H](C(=O)N(C(=O)OC(C)(C)C)c1cccc2cccnc12)N1C(=O)c2ccccc2C1=O.CC(c1cccc(I)c1)[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H28IN3O5.C27H20IN3O3/c1-19(21-11-7-13-22(33)18-21)27(36-28(37)23-14-5-6-15-24(23)29(36)38)30(39)35(31(40)41-32(2,3)4)25-16-8-10-20-12-9-17-34-26(20)25;1-16(18-8-4-10-19(28)15-18)24(31-26(33)20-11-2-3-12-21(20)27(31)34)25(32)30-22-13-5-7-17-9-6-14-29-23(17)22/h5-19,27H,1-4H3;2-16,24H,1H3,(H,30,32)/t19?,27-;16?,24-/m00/s1
InChIKeyZNJMMQQKYDXJMI-BYECRDPCSA-N
XLogP11.82
TPSA176.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001222.87
LogP ≤ 511.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide
CID 11846431
[(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate
CID 135007607
[(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate
CID 102253774
tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate
CID 138964998
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylpentanamide
CID 102253770
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylbutanamide
CID 134160194
(2R,3S)-2,3-diphenyl-N-quinolin-8-ylbutanamide
CID 132555346
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide
CID 134160206
tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate
CID 15670869
2-di(propan-2-yloxy)phosphoryl-5-iodo-N-quinolin-8-ylbenzamide
CID 166443425
(2S)-2-amino-3-methyl-N-quinolin-8-ylbutanamide
CID 22690765
(2S)-2-(dimethylamino)-N-quinolin-8-ylpropanamide
CID 59003766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide?
The IUPAC name of tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide (CID 165108357) is tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide.
What is the SMILES notation for tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide?
The canonical SMILES for tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide is CC(c1cccc(I)c1)[C@@H](C(=O)N(C(=O)OC(C)(C)C)c1cccc2cccnc12)N1C(=O)c2ccccc2C1=O.CC(c1cccc(I)c1)[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide?
The InChIKey is ZNJMMQQKYDXJMI-BYECRDPCSA-N. The full InChI is InChI=1S/C32H28IN3O5.C27H20IN3O3/c1-19(21-11-7-13-22(33)18-21)27(36-28(37)23-14-5-6-15-24(23)29(36)38)30(39)35(31(40)41-32(2,3)4)25-16-8-10-20-12-9-17-34-26(20)25;1-16(18-8-4-10-19(28)15-18)24(31-26(33)20-11-2-3-12-21(20)27(31)34)25(32)30-22-13-5-7-17-9-6-14-29-23(17)22/h5-19,27H,1-4H3;2-16,24H,1H3,(H,30,32)/t19?,27-;16?,24-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide?
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide has a molecular weight of 1222.87 g/mol, XLogP of 11.82, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide is sourced from PubChem (CID 165108357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).