CID 59022322

C24H36N3O5W- — CID 59022322

IUPAC—
SMILESCC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[CH-]C[C@H]1C(=O)N2.[W]
InChIInChI=1S/C24H36N3O5.W/c1-16(28)24-15-17(24)11-8-6-5-7-9-12-18(25-22(31)32-23(2,3)4)21(30)27-14-10-13-19(27)20(29)26-24;/h8,10-11,17-19H,5-7,9,12-15H2,1-4H3,(H,25,31)(H,26,29);/q-1;/b11-8-;/t17?,18-,19-,24-;/m0./s1
InChIKeyZFASMFVADAEZPY-VSUBBWQESA-N
MW630.41 g/mol
LogP2.67
Rot. Bonds2

About CID 59022322

CID 59022322 (PubChem CID 59022322) has the molecular formula C24H36N3O5W- and a molecular weight of 630.41 g/mol.

Molecular Properties

Compound NameCID 59022322
PubChem CID59022322
Molecular FormulaC24H36N3O5W-
Molecular Weight630.41 g/mol
Exact Mass630.22
IUPAC Name—
SMILESCC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[CH-]C[C@H]1C(=O)N2.[W]
InChIInChI=1S/C24H36N3O5.W/c1-16(28)24-15-17(24)11-8-6-5-7-9-12-18(25-22(31)32-23(2,3)4)21(30)27-14-10-13-19(27)20(29)26-24;/h8,10-11,17-19H,5-7,9,12-15H2,1-4H3,(H,25,31)(H,26,29);/q-1;/b11-8-;/t17?,18-,19-,24-;/m0./s1
InChIKeyZFASMFVADAEZPY-VSUBBWQESA-N
XLogP2.67
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[(1S,4S,5R)-6,6-dimethyl-4-[[(1S)-1-oxamoylhept-6-enyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]hept-6-enyl]carbamate
CID 25190646
tert-butyl N-[(2S)-1-[(1S,2S,5R)-2-[[(3S)-1-amino-1,2-dioxonon-8-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxooct-7-en-2-yl]carbamate
CID 44580833
Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-5,16-dioxo-
CID 6478434
ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15,18-trioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 89979423
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59554402
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68187128
tert-butyl N-[2-[(2S,4S)-2-[[(1R,2S)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 68203767
tert-butyl N-[(1S,4R,6S,7Z)-4-(fluoromethylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 70835886
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[3-fluoro-2-(fluoromethyl)-2-hydroxypropyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70835963
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-methyl-2,15-dioxo-4-(trifluoromethylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70952606
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(fluoromethylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70995432
tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]carbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91188974

Frequently Asked Questions

What is the IUPAC name of CID 59022322?
The IUPAC name of CID 59022322 (CID 59022322) is not available.
What is the SMILES notation for CID 59022322?
The canonical SMILES for CID 59022322 is CC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[CH-]C[C@H]1C(=O)N2.[W].
What is the InChIKey of CID 59022322?
The InChIKey is ZFASMFVADAEZPY-VSUBBWQESA-N. The full InChI is InChI=1S/C24H36N3O5.W/c1-16(28)24-15-17(24)11-8-6-5-7-9-12-18(25-22(31)32-23(2,3)4)21(30)27-14-10-13-19(27)20(29)26-24;/h8,10-11,17-19H,5-7,9,12-15H2,1-4H3,(H,25,31)(H,26,29);/q-1;/b11-8-;/t17?,18-,19-,24-;/m0./s1.
What are the key properties of CID 59022322?
CID 59022322 has a molecular weight of 630.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59022322 is sourced from PubChem (CID 59022322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).