(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione

C32H35N5O4 — CID 58286452

IUPAC(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
SMILESCc1noc(C)c1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](CC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1
InChIInChI=1S/C32H35N5O4/c1-18-29(19(2)41-35-18)21-10-11-26(33-15-21)31(40)37-17-22-13-23(37)16-36(22)30(39)24(32(3,4)5)14-28(38)27-12-20-8-6-7-9-25(20)34-27/h6-12,15,22-24,34H,13-14,16-17H2,1-5H3/t22-,23-,24+/m0/s1
InChIKeyGKSVVYNIOPDXRL-KMDXXIMOSA-N
MW553.66 g/mol
LogP5.20
Rot. Bonds6

About (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione

(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286452) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
PubChem CID58286452
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC Name(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
SMILESCc1noc(C)c1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](CC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1
InChIInChI=1S/C32H35N5O4/c1-18-29(19(2)41-35-18)21-10-11-26(33-15-21)31(40)37-17-22-13-23(37)16-36(22)30(39)24(32(3,4)5)14-28(38)27-12-20-8-6-7-9-25(20)34-27/h6-12,15,22-24,34H,13-14,16-17H2,1-5H3/t22-,23-,24+/m0/s1
InChIKeyGKSVVYNIOPDXRL-KMDXXIMOSA-N
XLogP5.20
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione with MolForge

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Related Compounds

3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(3-methylisoxazol-5-yl)-1H-indole-7-carboxamide
CID 507858
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280244
1-pyridin-2-yl-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190015
1-(6-methylpyridin-2-yl)-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16191512
N-[1-[1-(1H-indol-7-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 44528369
(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(4-(3,5-dimethylisoxazol-4-yl)phenyl)methanone
CID 46880813
4-(6-fluoro-1H-indol-3-yl)-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164609148
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide
CID 164624194
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
CID 156907605
N-[3-[(1-acetylindol-3-yl)methylamino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 60167676
N-[3-(1H-indol-3-ylmethylamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 60167683
US10730889, Example 369
CID 90013035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (CID 58286452) is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.
What is the SMILES notation for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The canonical SMILES for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is Cc1noc(C)c1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](CC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1.
What is the InChIKey of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The InChIKey is GKSVVYNIOPDXRL-KMDXXIMOSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-18-29(19(2)41-35-18)21-10-11-26(33-15-21)31(40)37-17-22-13-23(37)16-36(22)30(39)24(32(3,4)5)14-28(38)27-12-20-8-6-7-9-25(20)34-27/h6-12,15,22-24,34H,13-14,16-17H2,1-5H3/t22-,23-,24+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione has a molecular weight of 553.66 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).