N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide

C34H40N6O3 — CID 134277752

IUPACN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(-c5cnco5)c4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C34H40N6O3/c1-6-30(41)39-13-12-34(20-39)16-26(17-34)40-28-11-10-23(18-36-22(2)33(3,4)5)14-27(28)37-32(40)38-31(42)25-9-7-8-24(15-25)29-19-35-21-43-29/h6-11,14-15,19,21-22,26,36H,1,12-13,16-18,20H2,2-5H3,(H,37,38,42)/t22-,26?,34?/m0/s1
InChIKeyBOXWOAGQDNNJAR-UTBFZASFSA-N
MW580.73 g/mol
LogP6.21
Rot. Bonds8

About N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide (PubChem CID 134277752) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide
PubChem CID134277752
Molecular FormulaC34H40N6O3
Molecular Weight580.73 g/mol
Exact Mass580.32
IUPAC NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(-c5cnco5)c4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C34H40N6O3/c1-6-30(41)39-13-12-34(20-39)16-26(17-34)40-28-11-10-23(18-36-22(2)33(3,4)5)14-27(28)37-32(40)38-31(42)25-9-7-8-24(15-25)29-19-35-21-43-29/h6-11,14-15,19,21-22,26,36H,1,12-13,16-18,20H2,2-5H3,(H,37,38,42)/t22-,26?,34?/m0/s1
InChIKeyBOXWOAGQDNNJAR-UTBFZASFSA-N
XLogP6.21
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide?
The IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide (CID 134277752) is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide.
What is the SMILES notation for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide?
The canonical SMILES for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4cccc(-c5cnco5)c4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.
What is the InChIKey of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide?
The InChIKey is BOXWOAGQDNNJAR-UTBFZASFSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-6-30(41)39-13-12-34(20-39)16-26(17-34)40-28-11-10-23(18-36-22(2)33(3,4)5)14-27(28)37-32(40)38-31(42)25-9-7-8-24(15-25)29-19-35-21-43-29/h6-11,14-15,19,21-22,26,36H,1,12-13,16-18,20H2,2-5H3,(H,37,38,42)/t22-,26?,34?/m0/s1.
What are the key properties of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide?
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide has a molecular weight of 580.73 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-3-(1,3-oxazol-5-yl)benzamide is sourced from PubChem (CID 134277752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).